4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-methyl-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

C34H31N11 — CID 171494871

About 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-methyl-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-methyl-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 171494871) has the molecular formula C34H31N11 and a molecular weight of 593.70 g/mol. Its IUPAC name is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-methyl-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-methyl-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• PubChem CID: 171494871
• Molecular Formula: C34H31N11
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.28
• IUPAC Name: 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-methyl-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• SMILES: Cc1ccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CN5CCC(Nc6ccnc(C#N)n6)CC5)cc4)c3n2)cn1
• InChI: InChI=1S/C34H31N11/c1-22-4-7-24(20-39-22)28-10-11-29-34(41-28)45(33(42-29)27-3-2-15-38-32(27)36)26-8-5-23(6-9-26)21-44-17-13-25(14-18-44)40-30-12-16-37-31(19-35)43-30/h2-12,15-16,20,25H,13-14,17-18,21H2,1H3,(H2,36,38)(H,37,40,43)
• InChIKey: TYVIVXSQJCXGCK-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 147.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	593.70
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-methyl-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The IUPAC name of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-methyl-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 171494871) is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-methyl-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

What is the SMILES notation for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-methyl-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The canonical SMILES for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-methyl-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is Cc1ccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CN5CCC(Nc6ccnc(C#N)n6)CC5)cc4)c3n2)cn1.

What is the InChIKey of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-methyl-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The InChIKey is TYVIVXSQJCXGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N11/c1-22-4-7-24(20-39-22)28-10-11-29-34(41-28)45(33(42-29)27-3-2-15-38-32(27)36)26-8-5-23(6-9-26)21-44-17-13-25(14-18-44)40-30-12-16-37-31(19-35)43-30/h2-12,15-16,20,25H,13-14,17-18,21H2,1H3,(H2,36,38)(H,37,40,43).

What are the key properties of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-methyl-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-methyl-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 593.70 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(6-methyl-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 171494871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).