cyclopropyl-[(3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone

C30H29N7O2 — CID 142742967

About cyclopropyl-[(3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone

cyclopropyl-[(3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 142742967) has the molecular formula C30H29N7O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[(3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
• PubChem CID: 142742967
• Molecular Formula: C30H29N7O2
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.24
• IUPAC Name: cyclopropyl-[(3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
• SMILES: COc1ccc2nc(-c3ccc4ccccc4n3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2c1
• InChI: InChI=1S/C30H29N7O2/c1-39-22-11-13-24-26(17-22)37(28(34-24)25-12-10-19-5-2-3-7-23(19)33-25)27-14-15-31-30(35-27)32-21-6-4-16-36(18-21)29(38)20-8-9-20/h2-3,5,7,10-15,17,20-21H,4,6,8-9,16,18H2,1H3,(H,31,32,35)/t21-/m0/s1
• InChIKey: BWJHEWYULWJXSF-NRFANRHFSA-N
• XLogP: 4.85
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?

The IUPAC name of cyclopropyl-[(3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone (CID 142742967) is cyclopropyl-[(3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone.

What is the SMILES notation for cyclopropyl-[(3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?

The canonical SMILES for cyclopropyl-[(3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone is COc1ccc2nc(-c3ccc4ccccc4n3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2c1.

What is the InChIKey of cyclopropyl-[(3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?

The InChIKey is BWJHEWYULWJXSF-NRFANRHFSA-N. The full InChI is InChI=1S/C30H29N7O2/c1-39-22-11-13-24-26(17-22)37(28(34-24)25-12-10-19-5-2-3-7-23(19)33-25)27-14-15-31-30(35-27)32-21-6-4-16-36(18-21)29(38)20-8-9-20/h2-3,5,7,10-15,17,20-21H,4,6,8-9,16,18H2,1H3,(H,31,32,35)/t21-/m0/s1.

What are the key properties of cyclopropyl-[(3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?

cyclopropyl-[(3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 519.61 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[(3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 142742967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).