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

C33H30N12O — CID 171495245

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

4-[[1-[[4-[2-(3-aminopyrazin-2-yl)-5-(6-methoxy-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 171495245) has the molecular formula C33H30N12O and a molecular weight of 610.69 g/mol. Its IUPAC name is 4-[[1-[[4-[2-(3-aminopyrazin-2-yl)-5-(6-methoxy-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-(3-aminopyrazin-2-yl)-5-(6-methoxy-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• PubChem CID: 171495245
• Molecular Formula: C33H30N12O
• Molecular Weight: 610.69 g/mol
• Exact Mass: 610.27
• IUPAC Name: 4-[[1-[[4-[2-(3-aminopyrazin-2-yl)-5-(6-methoxy-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• SMILES: COc1ccc(-c2ccc3nc(-c4nccnc4N)n(-c4ccc(CN5CCC(Nc6ccnc(C#N)n6)CC5)cc4)c3n2)cn1
• InChI: InChI=1S/C33H30N12O/c1-46-29-9-4-22(19-39-29)25-7-8-26-32(41-25)45(33(42-26)30-31(35)38-15-14-37-30)24-5-2-21(3-6-24)20-44-16-11-23(12-17-44)40-27-10-13-36-28(18-34)43-27/h2-10,13-15,19,23H,11-12,16-17,20H2,1H3,(H2,35,38)(H,36,40,43)
• InChIKey: XBQGQTFMOWNXBO-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 169.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.69
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-[2-(3-aminopyrazin-2-yl)-5-(6-methoxy-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-(3-aminopyrazin-2-yl)-5-(6-methoxy-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 171495245) is 4-[[1-[[4-[2-(3-aminopyrazin-2-yl)-5-(6-methoxy-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-(3-aminopyrazin-2-yl)-5-(6-methoxy-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-(3-aminopyrazin-2-yl)-5-(6-methoxy-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is COc1ccc(-c2ccc3nc(-c4nccnc4N)n(-c4ccc(CN5CCC(Nc6ccnc(C#N)n6)CC5)cc4)c3n2)cn1.

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

The InChIKey is XBQGQTFMOWNXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N12O/c1-46-29-9-4-22(19-39-29)25-7-8-26-32(41-25)45(33(42-26)30-31(35)38-15-14-37-30)24-5-2-21(3-6-24)20-44-16-11-23(12-17-44)40-27-10-13-36-28(18-34)43-27/h2-10,13-15,19,23H,11-12,16-17,20H2,1H3,(H2,35,38)(H,36,40,43).

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

4-[[1-[[4-[2-(3-aminopyrazin-2-yl)-5-(6-methoxy-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 610.69 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[4-[2-(3-aminopyrazin-2-yl)-5-(6-methoxy-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 171495245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).