5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]-2-methylcyclopentan-1-ol

C35H49N7O — CID 77439606

About 5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]-2-methylcyclopentan-1-ol

5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]-2-methylcyclopentan-1-ol (PubChem CID 77439606) has the molecular formula C35H49N7O and a molecular weight of 583.83 g/mol. Its IUPAC name is 5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]-2-methylcyclopentan-1-ol.

Molecular Properties

• Compound Name: 5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]-2-methylcyclopentan-1-ol
• PubChem CID: 77439606
• Molecular Formula: C35H49N7O
• Molecular Weight: 583.83 g/mol
• Exact Mass: 583.40
• IUPAC Name: 5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]-2-methylcyclopentan-1-ol
• SMILES: CC1C(CN(CC2CCC2)C2CC(CCc3nc4ccc(C(C)(C)C)cc4[nH]3)C2)CC(n2ccc3c(N)ncnc32)C1O
• InChI: InChI=1S/C35H49N7O/c1-21-24(16-30(32(21)43)42-13-12-27-33(36)37-20-38-34(27)42)19-41(18-22-6-5-7-22)26-14-23(15-26)8-11-31-39-28-10-9-25(35(2,3)4)17-29(28)40-31/h9-10,12-13,17,20-24,26,30,32,43H,5-8,11,14-16,18-19H2,1-4H3,(H,39,40)(H2,36,37,38)
• InChIKey: YTEBTAIRQHQSLM-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 108.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.83
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]-2-methylcyclopentan-1-ol?

The IUPAC name of 5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]-2-methylcyclopentan-1-ol (CID 77439606) is 5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]-2-methylcyclopentan-1-ol.

What is the SMILES notation for 5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]-2-methylcyclopentan-1-ol?

The canonical SMILES for 5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]-2-methylcyclopentan-1-ol is CC1C(CN(CC2CCC2)C2CC(CCc3nc4ccc(C(C)(C)C)cc4[nH]3)C2)CC(n2ccc3c(N)ncnc32)C1O.

What is the InChIKey of 5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]-2-methylcyclopentan-1-ol?

The InChIKey is YTEBTAIRQHQSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N7O/c1-21-24(16-30(32(21)43)42-13-12-27-33(36)37-20-38-34(27)42)19-41(18-22-6-5-7-22)26-14-23(15-26)8-11-31-39-28-10-9-25(35(2,3)4)17-29(28)40-31/h9-10,12-13,17,20-24,26,30,32,43H,5-8,11,14-16,18-19H2,1-4H3,(H,39,40)(H2,36,37,38).

What are the key properties of 5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]-2-methylcyclopentan-1-ol?

5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]-2-methylcyclopentan-1-ol has a molecular weight of 583.83 g/mol, XLogP of 6.26, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(cyclobutylmethyl)amino]methyl]-2-methylcyclopentan-1-ol is sourced from PubChem (CID 77439606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).