9-[(4R,5R)-5-[(1R)-2-[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]purin-6-amine

C33H48N8O3 — CID 126703531

About 9-[(4R,5R)-5-[(1R)-2-[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]purin-6-amine

9-[(4R,5R)-5-[(1R)-2-[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]purin-6-amine (PubChem CID 126703531) has the molecular formula C33H48N8O3 and a molecular weight of 604.80 g/mol. Its IUPAC name is 9-[(4R,5R)-5-[(1R)-2-[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[(4R,5R)-5-[(1R)-2-[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]purin-6-amine
• PubChem CID: 126703531
• Molecular Formula: C33H48N8O3
• Molecular Weight: 604.80 g/mol
• Exact Mass: 604.38
• IUPAC Name: 9-[(4R,5R)-5-[(1R)-2-[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]purin-6-amine
• SMILES: CO[C@H](CN(C(C)C)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1)[C@H]1OC(C)(C)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C33H48N8O3/c1-19(2)40(22-13-20(14-22)9-12-26-38-23-11-10-21(32(3,4)5)15-24(23)39-26)16-25(42-8)28-31(44-33(6,7)43-28)41-18-37-27-29(34)35-17-36-30(27)41/h10-11,15,17-20,22,25,28,31H,9,12-14,16H2,1-8H3,(H,38,39)(H2,34,35,36)/t20?,22?,25-,28-,31-/m1/s1
• InChIKey: RMYABFHHQHLJTJ-CXEXCPOQSA-N
• XLogP: 5.37
• TPSA: 129.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.80
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 9-[(4R,5R)-5-[(1R)-2-[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]purin-6-amine?

The IUPAC name of 9-[(4R,5R)-5-[(1R)-2-[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]purin-6-amine (CID 126703531) is 9-[(4R,5R)-5-[(1R)-2-[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]purin-6-amine.

What is the SMILES notation for 9-[(4R,5R)-5-[(1R)-2-[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]purin-6-amine?

The canonical SMILES for 9-[(4R,5R)-5-[(1R)-2-[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]purin-6-amine is CO[C@H](CN(C(C)C)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1)[C@H]1OC(C)(C)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of 9-[(4R,5R)-5-[(1R)-2-[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]purin-6-amine?

The InChIKey is RMYABFHHQHLJTJ-CXEXCPOQSA-N. The full InChI is InChI=1S/C33H48N8O3/c1-19(2)40(22-13-20(14-22)9-12-26-38-23-11-10-21(32(3,4)5)15-24(23)39-26)16-25(42-8)28-31(44-33(6,7)43-28)41-18-37-27-29(34)35-17-36-30(27)41/h10-11,15,17-20,22,25,28,31H,9,12-14,16H2,1-8H3,(H,38,39)(H2,34,35,36)/t20?,22?,25-,28-,31-/m1/s1.

What are the key properties of 9-[(4R,5R)-5-[(1R)-2-[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]purin-6-amine?

9-[(4R,5R)-5-[(1R)-2-[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]purin-6-amine has a molecular weight of 604.80 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(4R,5R)-5-[(1R)-2-[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]purin-6-amine is sourced from PubChem (CID 126703531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).