2-N'-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-7-fluoro-3,4-dimethyl-1H-benzimidazole-2,2-diamine

C32H41FN10 — CID 90931162

About 2-N'-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-7-fluoro-3,4-dimethyl-1H-benzimidazole-2,2-diamine

2-N'-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-7-fluoro-3,4-dimethyl-1H-benzimidazole-2,2-diamine (PubChem CID 90931162) has the molecular formula C32H41FN10 and a molecular weight of 584.75 g/mol. Its IUPAC name is 2-N'-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-7-fluoro-3,4-dimethyl-1H-benzimidazole-2,2-diamine.

Molecular Properties

• Compound Name: 2-N'-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-7-fluoro-3,4-dimethyl-1H-benzimidazole-2,2-diamine
• PubChem CID: 90931162
• Molecular Formula: C32H41FN10
• Molecular Weight: 584.75 g/mol
• Exact Mass: 584.35
• IUPAC Name: 2-N'-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-7-fluoro-3,4-dimethyl-1H-benzimidazole-2,2-diamine
• SMILES: Cc1ccc(F)c2c1N(C)C(N)(Nc1ccc(-c3cn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc1)N2
• InChI: InChI=1S/C32H41FN10/c1-20-4-13-26(33)28-29(20)41(3)32(35,39-28)38-22-7-5-21(6-8-22)25-18-43(31-27(25)30(34)36-19-37-31)24-11-9-23(10-12-24)42-16-14-40(2)15-17-42/h4-8,13,18-19,23-24,38-39H,9-12,14-17,35H2,1-3H3,(H2,34,36,37)
• InChIKey: WEJTXGOWLUXXAQ-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 116.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.75
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-N'-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-7-fluoro-3,4-dimethyl-1H-benzimidazole-2,2-diamine (CID 90931162) is 2-N'-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-7-fluoro-3,4-dimethyl-1H-benzimidazole-2,2-diamine.

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

The canonical SMILES for 2-N'-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-7-fluoro-3,4-dimethyl-1H-benzimidazole-2,2-diamine is Cc1ccc(F)c2c1N(C)C(N)(Nc1ccc(-c3cn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc1)N2.

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

The InChIKey is WEJTXGOWLUXXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN10/c1-20-4-13-26(33)28-29(20)41(3)32(35,39-28)38-22-7-5-21(6-8-22)25-18-43(31-27(25)30(34)36-19-37-31)24-11-9-23(10-12-24)42-16-14-40(2)15-17-42/h4-8,13,18-19,23-24,38-39H,9-12,14-17,35H2,1-3H3,(H2,34,36,37).

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

2-N'-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-7-fluoro-3,4-dimethyl-1H-benzimidazole-2,2-diamine has a molecular weight of 584.75 g/mol, XLogP of 4.40, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N'-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-7-fluoro-3,4-dimethyl-1H-benzimidazole-2,2-diamine is sourced from PubChem (CID 90931162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).