7-[3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]-4-methylcyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine

C32H45N7 — CID 123807838

About 7-[3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]-4-methylcyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]-4-methylcyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 123807838) has the molecular formula C32H45N7 and a molecular weight of 527.76 g/mol. Its IUPAC name is 7-[3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]-4-methylcyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]-4-methylcyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 123807838
• Molecular Formula: C32H45N7
• Molecular Weight: 527.76 g/mol
• Exact Mass: 527.37
• IUPAC Name: 7-[3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]-4-methylcyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CCN(CC1CC(n2ccc3c(N)ncnc32)CC1C)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1
• InChI: InChI=1S/C32H45N7/c1-6-38(18-22-16-25(13-20(22)2)39-12-11-26-30(33)34-19-35-31(26)39)24-14-21(15-24)7-10-29-36-27-9-8-23(32(3,4)5)17-28(27)37-29/h8-9,11-12,17,19-22,24-25H,6-7,10,13-16,18H2,1-5H3,(H,36,37)(H2,33,34,35)
• InChIKey: CJEBJNZCBPPSRK-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 88.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.76
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]-4-methylcyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-[3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]-4-methylcyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 123807838) is 7-[3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]-4-methylcyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-[3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]-4-methylcyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-[3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]-4-methylcyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine is CCN(CC1CC(n2ccc3c(N)ncnc32)CC1C)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.

What is the InChIKey of 7-[3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]-4-methylcyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is CJEBJNZCBPPSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7/c1-6-38(18-22-16-25(13-20(22)2)39-12-11-26-30(33)34-19-35-31(26)39)24-14-21(15-24)7-10-29-36-27-9-8-23(32(3,4)5)17-28(27)37-29/h8-9,11-12,17,19-22,24-25H,6-7,10,13-16,18H2,1-5H3,(H,36,37)(H2,33,34,35).

What are the key properties of 7-[3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]-4-methylcyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine?

7-[3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]-4-methylcyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 527.76 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]-4-methylcyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 123807838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).