2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-pyrrolidin-1-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol

C30H41N9O2 — CID 59605318

About 2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-pyrrolidin-1-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol

2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-pyrrolidin-1-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol (PubChem CID 59605318) has the molecular formula C30H41N9O2 and a molecular weight of 559.72 g/mol. Its IUPAC name is 2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-pyrrolidin-1-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-pyrrolidin-1-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol
• PubChem CID: 59605318
• Molecular Formula: C30H41N9O2
• Molecular Weight: 559.72 g/mol
• Exact Mass: 559.34
• IUPAC Name: 2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-pyrrolidin-1-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol
• SMILES: Cn1c(CN2CCC(C(C)(C)O)CC2)nc2c(N3CCOCC3)nc(-n3c(N4CCCC4)nc4ccccc43)nc21
• InChI: InChI=1S/C30H41N9O2/c1-30(2,40)21-10-14-36(15-11-21)20-24-32-25-26(35(24)3)33-28(34-27(25)37-16-18-41-19-17-37)39-23-9-5-4-8-22(23)31-29(39)38-12-6-7-13-38/h4-5,8-9,21,40H,6-7,10-20H2,1-3H3
• InChIKey: GBILOAMDZFKSIQ-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 100.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.72
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-pyrrolidin-1-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol?

The IUPAC name of 2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-pyrrolidin-1-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol (CID 59605318) is 2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-pyrrolidin-1-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol.

What is the SMILES notation for 2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-pyrrolidin-1-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol?

The canonical SMILES for 2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-pyrrolidin-1-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol is Cn1c(CN2CCC(C(C)(C)O)CC2)nc2c(N3CCOCC3)nc(-n3c(N4CCCC4)nc4ccccc43)nc21.

What is the InChIKey of 2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-pyrrolidin-1-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol?

The InChIKey is GBILOAMDZFKSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N9O2/c1-30(2,40)21-10-14-36(15-11-21)20-24-32-25-26(35(24)3)33-28(34-27(25)37-16-18-41-19-17-37)39-23-9-5-4-8-22(23)31-29(39)38-12-6-7-13-38/h4-5,8-9,21,40H,6-7,10-20H2,1-3H3.

What are the key properties of 2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-pyrrolidin-1-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol?

2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-pyrrolidin-1-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol has a molecular weight of 559.72 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-pyrrolidin-1-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 59605318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).