4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile

C28H33N8OP — CID 139457406

About 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile

4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (PubChem CID 139457406) has the molecular formula C28H33N8OP and a molecular weight of 528.60 g/mol. Its IUPAC name is 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
• PubChem CID: 139457406
• Molecular Formula: C28H33N8OP
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.25
• IUPAC Name: 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile
• SMILES: COP(C)N(C)c1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N(C)C)CC3)n3ccnc23)cn1
• InChI: InChI=1S/C28H33N8OP/c1-33(2)23-12-15-35(16-13-23)28-32-26(21-8-6-20(18-29)7-9-21)25(27-30-14-17-36(27)28)22-10-11-24(31-19-22)34(3)38(5)37-4/h6-11,14,17,19,23H,12-13,15-16H2,1-5H3
• InChIKey: SCNIUKSLBFXBKS-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 85.82 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?

The IUPAC name of 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile (CID 139457406) is 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile.

What is the SMILES notation for 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?

The canonical SMILES for 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is COP(C)N(C)c1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N(C)C)CC3)n3ccnc23)cn1.

What is the InChIKey of 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?

The InChIKey is SCNIUKSLBFXBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N8OP/c1-33(2)23-12-15-35(16-13-23)28-32-26(21-8-6-20(18-29)7-9-21)25(27-30-14-17-36(27)28)22-10-11-24(31-19-22)34(3)38(5)37-4/h6-11,14,17,19,23H,12-13,15-16H2,1-5H3.

What are the key properties of 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile?

4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 528.60 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-(dimethylamino)piperidin-1-yl]-8-[6-[[methoxy(methyl)phosphanyl]-methylamino]-3-pyridinyl]imidazo[1,2-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 139457406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).