4-[3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile

C19H14N8O — CID 135634936

IUPAC4-[3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile
SMILESCc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1ccc(C#N)cc1)CC(=O)N2
InChIInChI=1S/C19H14N8O/c1-10-15-13(12-4-2-11(7-20)3-5-12)6-14(28)25-18(15)27(26-10)19-16-17(22-8-21-16)23-9-24-19/h2-5,8-9,13H,6H2,1H3,(H,25,28)(H,21,22,23,24)
InChIKeyJLPHOQCAYMHLOY-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.19
Rot. Bonds2

About 4-[3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile

4-[3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile (PubChem CID 135634936) has the molecular formula C19H14N8O and a molecular weight of 370.38 g/mol. Its IUPAC name is 4-[3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile
PubChem CID135634936
Molecular FormulaC19H14N8O
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC Name4-[3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile
SMILESCc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1ccc(C#N)cc1)CC(=O)N2
InChIInChI=1S/C19H14N8O/c1-10-15-13(12-4-2-11(7-20)3-5-12)6-14(28)25-18(15)27(26-10)19-16-17(22-8-21-16)23-9-24-19/h2-5,8-9,13H,6H2,1H3,(H,25,28)(H,21,22,23,24)
InChIKeyJLPHOQCAYMHLOY-UHFFFAOYSA-N
XLogP2.19
TPSA125.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-hydroxyphenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135634929
(4R)-3-methyl-1-(7H-purin-6-yl)-4-pyridin-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135898299
4-(3-hydroxy-4-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135634955
(4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135902718
3-methyl-1-(7H-purin-6-yl)-4-[4-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135634398
N-methyl-4-[3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]-N-phenylbenzamide
CID 135634335
(4R)-4-(2-bromophenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135898244
(4S)-4-(2-bromophenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135898245
4-(2,4-difluorophenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135634948
[4-[(4S)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenyl] 2-phenylacetate
CID 136899750
N-[(4-fluorophenyl)methyl]-4-[(4R)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzamide
CID 137085410
4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135634897

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile?
The IUPAC name of 4-[3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile (CID 135634936) is 4-[3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 4-[3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile?
The canonical SMILES for 4-[3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile is Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1ccc(C#N)cc1)CC(=O)N2.
What is the InChIKey of 4-[3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile?
The InChIKey is JLPHOQCAYMHLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N8O/c1-10-15-13(12-4-2-11(7-20)3-5-12)6-14(28)25-18(15)27(26-10)19-16-17(22-8-21-16)23-9-24-19/h2-5,8-9,13H,6H2,1H3,(H,25,28)(H,21,22,23,24).
What are the key properties of 4-[3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile?
4-[3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile has a molecular weight of 370.38 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 135634936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).