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

C35H32N10 — CID 171495062

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

2-[(2S,6S)-4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-dimethylpiperazin-1-yl]pyrimidine-4-carbonitrile (PubChem CID 171495062) has the molecular formula C35H32N10 and a molecular weight of 592.71 g/mol. Its IUPAC name is 2-[(2S,6S)-4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-dimethylpiperazin-1-yl]pyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[(2S,6S)-4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-dimethylpiperazin-1-yl]pyrimidine-4-carbonitrile
• PubChem CID: 171495062
• Molecular Formula: C35H32N10
• Molecular Weight: 592.71 g/mol
• Exact Mass: 592.28
• IUPAC Name: 2-[(2S,6S)-4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-dimethylpiperazin-1-yl]pyrimidine-4-carbonitrile
• SMILES: C[C@H]1CN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)C[C@H](C)N1c1nccc(C#N)n1
• InChI: InChI=1S/C35H32N10/c1-23-20-43(21-24(2)44(23)35-39-18-16-27(19-36)40-35)22-25-10-12-28(13-11-25)45-33(29-9-6-17-38-32(29)37)42-31-15-14-30(41-34(31)45)26-7-4-3-5-8-26/h3-18,23-24H,20-22H2,1-2H3,(H2,37,38)/t23-,24-/m0/s1
• InChIKey: GINBTNCMNXLMPY-ZEQRLZLVSA-N
• XLogP: 5.49
• TPSA: 125.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.71
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,6S)-4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-dimethylpiperazin-1-yl]pyrimidine-4-carbonitrile (CID 171495062) is 2-[(2S,6S)-4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-dimethylpiperazin-1-yl]pyrimidine-4-carbonitrile.

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

The canonical SMILES for 2-[(2S,6S)-4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-dimethylpiperazin-1-yl]pyrimidine-4-carbonitrile is C[C@H]1CN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)C[C@H](C)N1c1nccc(C#N)n1.

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

The InChIKey is GINBTNCMNXLMPY-ZEQRLZLVSA-N. The full InChI is InChI=1S/C35H32N10/c1-23-20-43(21-24(2)44(23)35-39-18-16-27(19-36)40-35)22-25-10-12-28(13-11-25)45-33(29-9-6-17-38-32(29)37)42-31-15-14-30(41-34(31)45)26-7-4-3-5-8-26/h3-18,23-24H,20-22H2,1-2H3,(H2,37,38)/t23-,24-/m0/s1.

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

2-[(2S,6S)-4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-dimethylpiperazin-1-yl]pyrimidine-4-carbonitrile has a molecular weight of 592.71 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6S)-4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-dimethylpiperazin-1-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 171495062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).