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1143532-39-1 molecular structure
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4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxamide

ChemBase ID: 312898
Molecular Formular: C21H25ClN6O2
Molecular Mass: 428.9152
Monoisotopic Mass: 428.17275175
SMILES and InChIs

SMILES:
N1(CCC(CC1)(C(=O)N[C@@H](CCO)c1ccc(cc1)Cl)N)c1c2c(ncn1)[nH]cc2
Canonical SMILES:
OCC[C@@H](c1ccc(cc1)Cl)NC(=O)C1(N)CCN(CC1)c1ncnc2c1cc[nH]2
InChI:
InChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/m0/s1
InChIKey:
JDUBGYFRJFOXQC-KRWDZBQOSA-N

Cite this record

CBID:312898 http://www.chembase.cn/molecule-312898.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxamide
IUPAC Traditional name
4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine-4-carboxamide
Synonyms
AZD5363
CAS Number
1143532-39-1

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S8019 external link Add to cart
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.945636  H Acceptors
H Donor LogD (pH = 5.5) -2.805967 
LogD (pH = 7.4) 0.1457335  Log P 1.3106452 
Molar Refractivity 116.9739 cm3 Polarizability 44.8894 Å3
Polar Surface Area 120.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
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Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

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PATENTS

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