5-[7-(4-isocyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-1,3-dimethylbenzimidazol-2-one

C29H29N7O2 — CID 140744661

About 5-[7-(4-isocyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-1,3-dimethylbenzimidazol-2-one

5-[7-(4-isocyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 140744661) has the molecular formula C29H29N7O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is 5-[7-(4-isocyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 5-[7-(4-isocyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-1,3-dimethylbenzimidazol-2-one
• PubChem CID: 140744661
• Molecular Formula: C29H29N7O2
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.24
• IUPAC Name: 5-[7-(4-isocyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-1,3-dimethylbenzimidazol-2-one
• SMILES: [C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCCN(C)C3)n3ccnc3c2-c2ccc3c(c2)n(C)c(=O)n3C)cc1
• InChI: InChI=1S/C29H29N7O2/c1-30-22-10-7-20(8-11-22)26-25(21-9-12-23-24(16-21)35(4)29(37)34(23)3)27-31-13-15-36(27)28(32-26)38-18-19-6-5-14-33(2)17-19/h7-13,15-16,19H,5-6,14,17-18H2,2-4H3/t19-/m1/s1
• InChIKey: BBQPJXHOVKQEBC-LJQANCHMSA-N
• XLogP: 4.53
• TPSA: 73.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[7-(4-isocyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-1,3-dimethylbenzimidazol-2-one?

The IUPAC name of 5-[7-(4-isocyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-1,3-dimethylbenzimidazol-2-one (CID 140744661) is 5-[7-(4-isocyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-1,3-dimethylbenzimidazol-2-one.

What is the SMILES notation for 5-[7-(4-isocyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-1,3-dimethylbenzimidazol-2-one?

The canonical SMILES for 5-[7-(4-isocyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-1,3-dimethylbenzimidazol-2-one is [C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCCN(C)C3)n3ccnc3c2-c2ccc3c(c2)n(C)c(=O)n3C)cc1.

What is the InChIKey of 5-[7-(4-isocyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-1,3-dimethylbenzimidazol-2-one?

The InChIKey is BBQPJXHOVKQEBC-LJQANCHMSA-N. The full InChI is InChI=1S/C29H29N7O2/c1-30-22-10-7-20(8-11-22)26-25(21-9-12-23-24(16-21)35(4)29(37)34(23)3)27-31-13-15-36(27)28(32-26)38-18-19-6-5-14-33(2)17-19/h7-13,15-16,19H,5-6,14,17-18H2,2-4H3/t19-/m1/s1.

What are the key properties of 5-[7-(4-isocyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-1,3-dimethylbenzimidazol-2-one?

5-[7-(4-isocyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 507.60 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(4-isocyanophenyl)-5-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-c]pyrimidin-8-yl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 140744661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).