4-[[5-(2,6-diamino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]benzonitrile

C20H17N7 — CID 135335878

IUPAC4-[[5-(2,6-diamino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]benzonitrile
SMILESCc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1Cc1ccc(C#N)cc1
InChIInChI=1S/C20H17N7/c1-12-24-17-7-6-16(15-8-18(22)26-19(23)9-15)25-20(17)27(12)11-14-4-2-13(10-21)3-5-14/h2-9H,11H2,1H3,(H4,22,23,26)
InChIKeyFJQHWNKEJJPVBU-UHFFFAOYSA-N
MW355.41 g/mol
LogP2.89
Rot. Bonds3

About 4-[[5-(2,6-diamino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]benzonitrile

4-[[5-(2,6-diamino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]benzonitrile (PubChem CID 135335878) has the molecular formula C20H17N7 and a molecular weight of 355.41 g/mol. Its IUPAC name is 4-[[5-(2,6-diamino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-(2,6-diamino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]benzonitrile
PubChem CID135335878
Molecular FormulaC20H17N7
Molecular Weight355.41 g/mol
Exact Mass355.15
IUPAC Name4-[[5-(2,6-diamino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]benzonitrile
SMILESCc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1Cc1ccc(C#N)cc1
InChIInChI=1S/C20H17N7/c1-12-24-17-7-6-16(15-8-18(22)26-19(23)9-15)25-20(17)27(12)11-14-4-2-13(10-21)3-5-14/h2-9H,11H2,1H3,(H4,22,23,26)
InChIKeyFJQHWNKEJJPVBU-UHFFFAOYSA-N
XLogP2.89
TPSA119.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,6-diamino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-(2,6-diamino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]benzonitrile (CID 135335878) is 4-[[5-(2,6-diamino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-(2,6-diamino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-(2,6-diamino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]benzonitrile is Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[5-(2,6-diamino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]benzonitrile?
The InChIKey is FJQHWNKEJJPVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7/c1-12-24-17-7-6-16(15-8-18(22)26-19(23)9-15)25-20(17)27(12)11-14-4-2-13(10-21)3-5-14/h2-9H,11H2,1H3,(H4,22,23,26).
What are the key properties of 4-[[5-(2,6-diamino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]benzonitrile?
4-[[5-(2,6-diamino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]benzonitrile has a molecular weight of 355.41 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,6-diamino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 135335878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).