2-[1-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-3-yl]-5-pyridin-3-yl-3,4-dihydro-1H-isoquinoline

C34H34Cl2N8 — CID 57399510

About 2-[1-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-3-yl]-5-pyridin-3-yl-3,4-dihydro-1H-isoquinoline

2-[1-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-3-yl]-5-pyridin-3-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 57399510) has the molecular formula C34H34Cl2N8 and a molecular weight of 625.61 g/mol. Its IUPAC name is 2-[1-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-3-yl]-5-pyridin-3-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 2-[1-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-3-yl]-5-pyridin-3-yl-3,4-dihydro-1H-isoquinoline
• PubChem CID: 57399510
• Molecular Formula: C34H34Cl2N8
• Molecular Weight: 625.61 g/mol
• Exact Mass: 624.23
• IUPAC Name: 2-[1-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-3-yl]-5-pyridin-3-yl-3,4-dihydro-1H-isoquinoline
• SMILES: Clc1cc2nc([C@@H]3CCCN3c3cc(N4CCCC(N5CCc6c(cccc6-c6cccnc6)C5)C4)ncn3)[nH]c2cc1Cl
• InChI: InChI=1S/C34H34Cl2N8/c35-27-15-29-30(16-28(27)36)41-34(40-29)31-9-4-13-44(31)33-17-32(38-21-39-33)43-12-3-7-24(20-43)42-14-10-26-23(19-42)5-1-8-25(26)22-6-2-11-37-18-22/h1-2,5-6,8,11,15-18,21,24,31H,3-4,7,9-10,12-14,19-20H2,(H,40,41)/t24?,31-/m0/s1
• InChIKey: YBSRGQCJZVKVHS-KEASEGHRSA-N
• XLogP: 7.09
• TPSA: 77.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.61
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-3-yl]-5-pyridin-3-yl-3,4-dihydro-1H-isoquinoline?

The IUPAC name of 2-[1-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-3-yl]-5-pyridin-3-yl-3,4-dihydro-1H-isoquinoline (CID 57399510) is 2-[1-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-3-yl]-5-pyridin-3-yl-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for 2-[1-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-3-yl]-5-pyridin-3-yl-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for 2-[1-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-3-yl]-5-pyridin-3-yl-3,4-dihydro-1H-isoquinoline is Clc1cc2nc([C@@H]3CCCN3c3cc(N4CCCC(N5CCc6c(cccc6-c6cccnc6)C5)C4)ncn3)[nH]c2cc1Cl.

What is the InChIKey of 2-[1-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-3-yl]-5-pyridin-3-yl-3,4-dihydro-1H-isoquinoline?

The InChIKey is YBSRGQCJZVKVHS-KEASEGHRSA-N. The full InChI is InChI=1S/C34H34Cl2N8/c35-27-15-29-30(16-28(27)36)41-34(40-29)31-9-4-13-44(31)33-17-32(38-21-39-33)43-12-3-7-24(20-43)42-14-10-26-23(19-42)5-1-8-25(26)22-6-2-11-37-18-22/h1-2,5-6,8,11,15-18,21,24,31H,3-4,7,9-10,12-14,19-20H2,(H,40,41)/t24?,31-/m0/s1.

What are the key properties of 2-[1-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-3-yl]-5-pyridin-3-yl-3,4-dihydro-1H-isoquinoline?

2-[1-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-3-yl]-5-pyridin-3-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 625.61 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-3-yl]-5-pyridin-3-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 57399510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).