1-[8-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine

C29H28F2N8 — CID 140744605

About 1-[8-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine

1-[8-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine (PubChem CID 140744605) has the molecular formula C29H28F2N8 and a molecular weight of 526.60 g/mol. Its IUPAC name is 1-[8-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine.

Molecular Properties

• Compound Name: 1-[8-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine
• PubChem CID: 140744605
• Molecular Formula: C29H28F2N8
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.24
• IUPAC Name: 1-[8-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine
• SMILES: [C-]#[N+]c1ccc(-c2nc(N3CCC(N(C)C)CC3)n3ccnc3c2-c2ccc3c(c2)nc(C(F)F)n3C)cc1
• InChI: InChI=1S/C29H28F2N8/c1-32-20-8-5-18(6-9-20)25-24(19-7-10-23-22(17-19)34-28(26(30)31)37(23)4)27-33-13-16-39(27)29(35-25)38-14-11-21(12-15-38)36(2)3/h5-10,13,16-17,21,26H,11-12,14-15H2,2-4H3
• InChIKey: PDESMTGKTOKPAQ-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 58.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[8-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine?

The IUPAC name of 1-[8-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine (CID 140744605) is 1-[8-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine.

What is the SMILES notation for 1-[8-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine?

The canonical SMILES for 1-[8-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine is [C-]#[N+]c1ccc(-c2nc(N3CCC(N(C)C)CC3)n3ccnc3c2-c2ccc3c(c2)nc(C(F)F)n3C)cc1.

What is the InChIKey of 1-[8-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine?

The InChIKey is PDESMTGKTOKPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N8/c1-32-20-8-5-18(6-9-20)25-24(19-7-10-23-22(17-19)34-28(26(30)31)37(23)4)27-33-13-16-39(27)29(35-25)38-14-11-21(12-15-38)36(2)3/h5-10,13,16-17,21,26H,11-12,14-15H2,2-4H3.

What are the key properties of 1-[8-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine?

1-[8-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine has a molecular weight of 526.60 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 140744605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).