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

C29H39N7O2 — CID 123292369

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

5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolan-3-ol (PubChem CID 123292369) has the molecular formula C29H39N7O2 and a molecular weight of 517.68 g/mol. Its IUPAC name is 5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolan-3-ol.

Molecular Properties

• Compound Name: 5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolan-3-ol
• PubChem CID: 123292369
• Molecular Formula: C29H39N7O2
• Molecular Weight: 517.68 g/mol
• Exact Mass: 517.32
• IUPAC Name: 5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolan-3-ol
• SMILES: CN(CC1OC(n2ccc3c(N)ncnc32)CC1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1
• InChI: InChI=1S/C29H39N7O2/c1-29(2,3)18-6-7-21-22(13-18)34-25(33-21)8-5-17-11-19(12-17)35(4)15-24-23(37)14-26(38-24)36-10-9-20-27(30)31-16-32-28(20)36/h6-7,9-10,13,16-17,19,23-24,26,37H,5,8,11-12,14-15H2,1-4H3,(H,33,34)(H2,30,31,32)
• InChIKey: WWDIBDXTTMMOFA-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 118.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.68
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolan-3-ol (CID 123292369) is 5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolan-3-ol.

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

The canonical SMILES for 5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolan-3-ol is CN(CC1OC(n2ccc3c(N)ncnc32)CC1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.

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

The InChIKey is WWDIBDXTTMMOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O2/c1-29(2,3)18-6-7-21-22(13-18)34-25(33-21)8-5-17-11-19(12-17)35(4)15-24-23(37)14-26(38-24)36-10-9-20-27(30)31-16-32-28(20)36/h6-7,9-10,13,16-17,19,23-24,26,37H,5,8,11-12,14-15H2,1-4H3,(H,33,34)(H2,30,31,32).

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

5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolan-3-ol has a molecular weight of 517.68 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolan-3-ol is sourced from PubChem (CID 123292369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).