3-methyl-4-[2-[(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]benzonitrile

C20H16N6O — CID 136625785

IUPAC3-methyl-4-[2-[(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1ccnc(NCc2[nH]nc3[nH]c(=O)ccc23)c1
InChIInChI=1S/C20H16N6O/c1-12-8-13(10-21)2-3-15(12)14-6-7-22-18(9-14)23-11-17-16-4-5-19(27)24-20(16)26-25-17/h2-9H,11H2,1H3,(H,22,23)(H2,24,25,26,27)
InChIKeyLAAJBGMVXFRGSV-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.11
Rot. Bonds4

About 3-methyl-4-[2-[(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]benzonitrile

3-methyl-4-[2-[(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]benzonitrile (PubChem CID 136625785) has the molecular formula C20H16N6O and a molecular weight of 356.39 g/mol. Its IUPAC name is 3-methyl-4-[2-[(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[2-[(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]benzonitrile
PubChem CID136625785
Molecular FormulaC20H16N6O
Molecular Weight356.39 g/mol
Exact Mass356.14
IUPAC Name3-methyl-4-[2-[(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1ccnc(NCc2[nH]nc3[nH]c(=O)ccc23)c1
InChIInChI=1S/C20H16N6O/c1-12-8-13(10-21)2-3-15(12)14-6-7-22-18(9-14)23-11-17-16-4-5-19(27)24-20(16)26-25-17/h2-9H,11H2,1H3,(H,22,23)(H2,24,25,26,27)
InChIKeyLAAJBGMVXFRGSV-UHFFFAOYSA-N
XLogP3.11
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-methyl-4-[2-[(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]benzonitrile with MolForge

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Related Compounds

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4-[2-[[3-[4-(dimethylaminosulfanyl)phenyl]-1H-pyrazol-5-yl]methylamino]-4-pyridinyl]-3-methylbenzonitrile
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5-[[(4-methyl-2-pyridinyl)amino]methyl]thiophene-3-carbonitrile
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2-(2-methylpropylamino)pyridine-4-carbonitrile
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4-[2-[(4-bromo-5-thiophen-2-yl-1H-pyrazol-3-yl)-methylamino]-4-pyridinyl]-3-methylbenzonitrile
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2-[(2-amino-2-methylpropyl)amino]pyridine-4-carbonitrile
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2-(2-methylsulfonylethylamino)pyridine-4-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-[(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]benzonitrile?
The IUPAC name of 3-methyl-4-[2-[(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]benzonitrile (CID 136625785) is 3-methyl-4-[2-[(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[2-[(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[2-[(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]benzonitrile is Cc1cc(C#N)ccc1-c1ccnc(NCc2[nH]nc3[nH]c(=O)ccc23)c1.
What is the InChIKey of 3-methyl-4-[2-[(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]benzonitrile?
The InChIKey is LAAJBGMVXFRGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O/c1-12-8-13(10-21)2-3-15(12)14-6-7-22-18(9-14)23-11-17-16-4-5-19(27)24-20(16)26-25-17/h2-9H,11H2,1H3,(H,22,23)(H2,24,25,26,27).
What are the key properties of 3-methyl-4-[2-[(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]benzonitrile?
3-methyl-4-[2-[(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]benzonitrile has a molecular weight of 356.39 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-[(6-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]benzonitrile is sourced from PubChem (CID 136625785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).