-
1-methyl-4-({4-[(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)carbamoyl]phenyl}methyl)piperazine-1,4-diium-1,4-bis(olate)
-
ChemBase ID:
171536
-
Molecular Formular:
C29H31N7O3
-
Molecular Mass:
525.60154
-
Monoisotopic Mass:
525.24883789
-
SMILES and InChIs
SMILES:
C1C[N+](CC[N+]1(Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C)[O-])([O-])C
Canonical SMILES:
O=C(c1ccc(cc1)C[N+]1([O-])CC[N+](CC1)([O-])C)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
InChI:
InChI=1S/C29H31N7O3/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36(39)16-14-35(2,38)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
InChIKey:
MFKGVMIUOYNDCV-UHFFFAOYSA-N
-
Cite this record
CBID:171536 http://www.chembase.cn/molecule-171536.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
1-methyl-4-({4-[(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)carbamoyl]phenyl}methyl)piperazine-1,4-diium-1,4-bis(olate)
|
|
|
IUPAC Traditional name
|
1-methyl-4-({4-[(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)carbamoyl]phenyl}methyl)piperazine-1,4-diium-1,4-bis(olate)
|
|
|
Synonyms
|
4-[(4-Methyl-1,4-dioxido-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamide
|
Imatinib (Piperidine)-N,N-dioxide
|
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
TRC
|
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
12.45327
|
H Acceptors
|
7
|
H Donor
|
2
|
LogD (pH = 5.5)
|
2.1067452
|
LogD (pH = 7.4)
|
2.128631
|
Log P
|
2.1289227
|
Molar Refractivity
|
153.0191 cm3
|
Polarizability
|
57.324024 Å3
|
Polar Surface Area
|
133.56 Å2
|
Rotatable Bonds
|
7
|
Lipinski's Rule of Five
|
false
|
PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Taruns, C., et al.: Bioorg. Chem., 16, 38 (1988)
- • Cohen, M., et al.: Clin. Cancer Res., 8, 935 (1988)
- • Gschwind, H., et al.: Drug Metab. Dispos., 33, 1503 (1988)
- • Peng, B., et al.: Clin. Pharmacokinet., 44, 879 (1988)
- Searching...Please wait...
PATENTS
PATENTS
PubChem Patent
Google Patent