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

C29H28N10 — CID 171494026

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

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 171494026) has the molecular formula C29H28N10 and a molecular weight of 516.61 g/mol. Its IUPAC name is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[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-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• PubChem CID: 171494026
• Molecular Formula: C29H28N10
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.25
• IUPAC Name: 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• SMILES: Cc1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CCC(Nc5ccnc(C#N)n5)CC4)cc3)c2n1
• InChI: InChI=1S/C29H28N10/c1-19-4-9-24-29(34-19)39(28(36-24)23-3-2-13-33-27(23)31)22-7-5-20(6-8-22)18-38-15-11-21(12-16-38)35-25-10-14-32-26(17-30)37-25/h2-10,13-14,21H,11-12,15-16,18H2,1H3,(H2,31,33)(H,32,35,37)
• InChIKey: KHDLZWONURPEFV-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 134.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[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-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 171494026) is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[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-methylimidazo[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-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is Cc1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CCC(Nc5ccnc(C#N)n5)CC4)cc3)c2n1.

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

The InChIKey is KHDLZWONURPEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N10/c1-19-4-9-24-29(34-19)39(28(36-24)23-3-2-13-33-27(23)31)22-7-5-20(6-8-22)18-38-15-11-21(12-16-38)35-25-10-14-32-26(17-30)37-25/h2-10,13-14,21H,11-12,15-16,18H2,1H3,(H2,31,33)(H,32,35,37).

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

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 516.61 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 171494026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).