5-[4-(4-fluoro-3,7-dimethyl-2H-benzimidazol-1-yl)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine

C32H39FN8 — CID 91017268

About 5-[4-(4-fluoro-3,7-dimethyl-2H-benzimidazol-1-yl)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine

5-[4-(4-fluoro-3,7-dimethyl-2H-benzimidazol-1-yl)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 91017268) has the molecular formula C32H39FN8 and a molecular weight of 554.72 g/mol. Its IUPAC name is 5-[4-(4-fluoro-3,7-dimethyl-2H-benzimidazol-1-yl)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-[4-(4-fluoro-3,7-dimethyl-2H-benzimidazol-1-yl)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 91017268
• Molecular Formula: C32H39FN8
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.33
• IUPAC Name: 5-[4-(4-fluoro-3,7-dimethyl-2H-benzimidazol-1-yl)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: Cc1ccc(F)c2c1N(c1ccc(-c3cn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc1)CN2C
• InChI: InChI=1S/C32H39FN8/c1-21-4-13-27(33)30-29(21)41(20-38(30)3)25-7-5-22(6-8-25)26-18-40(32-28(26)31(34)35-19-36-32)24-11-9-23(10-12-24)39-16-14-37(2)15-17-39/h4-8,13,18-19,23-24H,9-12,14-17,20H2,1-3H3,(H2,34,35,36)
• InChIKey: QYHVKOKAUPBOQB-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 69.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluoro-3,7-dimethyl-2H-benzimidazol-1-yl)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-[4-(4-fluoro-3,7-dimethyl-2H-benzimidazol-1-yl)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 91017268) is 5-[4-(4-fluoro-3,7-dimethyl-2H-benzimidazol-1-yl)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 5-[4-(4-fluoro-3,7-dimethyl-2H-benzimidazol-1-yl)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 5-[4-(4-fluoro-3,7-dimethyl-2H-benzimidazol-1-yl)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine is Cc1ccc(F)c2c1N(c1ccc(-c3cn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc1)CN2C.

What is the InChIKey of 5-[4-(4-fluoro-3,7-dimethyl-2H-benzimidazol-1-yl)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is QYHVKOKAUPBOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN8/c1-21-4-13-27(33)30-29(21)41(20-38(30)3)25-7-5-22(6-8-25)26-18-40(32-28(26)31(34)35-19-36-32)24-11-9-23(10-12-24)39-16-14-37(2)15-17-39/h4-8,13,18-19,23-24H,9-12,14-17,20H2,1-3H3,(H2,34,35,36).

What are the key properties of 5-[4-(4-fluoro-3,7-dimethyl-2H-benzimidazol-1-yl)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine?

5-[4-(4-fluoro-3,7-dimethyl-2H-benzimidazol-1-yl)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 554.72 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-fluoro-3,7-dimethyl-2H-benzimidazol-1-yl)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 91017268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).