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651744-16-0 molecular structure
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6-(5-methyl-1,3,4-oxadiazol-2-yl)-N-{2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl}-5-(propan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

ChemBase ID: 63956
Molecular Formular: C20H20N8O
Molecular Mass: 388.4258
Monoisotopic Mass: 388.1760073
SMILES and InChIs

SMILES:
c1(Nc2cc3cc(C)[nH]c3nc2)c2n(cc(c3oc(C)nn3)c2C(C)C)ncn1
Canonical SMILES:
Cc1nnc(o1)c1cn2c(c1C(C)C)c(ncn2)Nc1cnc2c(c1)cc([nH]2)C
InChI:
InChI=1S/C20H20N8O/c1-10(2)16-15(20-27-26-12(4)29-20)8-28-17(16)19(22-9-23-28)25-14-6-13-5-11(3)24-18(13)21-7-14/h5-10H,1-4H3,(H,21,24)(H,22,23,25)
InChIKey:
OOQXPATWSOGSAV-UHFFFAOYSA-N

Cite this record

CBID:63956 http://www.chembase.cn/molecule-63956.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(5-methyl-1,3,4-oxadiazol-2-yl)-N-{2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl}-5-(propan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
IUPAC Traditional name
5-isopropyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-N-{2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl}pyrrolo[2,1-f][1,2,4]triazin-4-amine
Synonyms
5-Isopropyl-6-(5-methyl-1,3,4-oxadiazol-2-yl)-N-(2-methyl-1H-pyrrolo-[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CAS Number
651744-16-0
MDL Number
MFCD15146763
PubChem SID
162029695
PubChem CID
22273644

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
069281 external link Add to cart Please log in.
Data Source Data ID
PubChem 22273644 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.82802  H Acceptors
H Donor LogD (pH = 5.5) 2.626417 
LogD (pH = 7.4) 2.653763  Log P 2.6541252 
Molar Refractivity 132.2894 cm3 Polarizability 41.804707 Å3
Polar Surface Area 109.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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