1-cyclopropyl-3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(4-oxohex-5-en-3-yl)anilino]pyrimidin-4-yl]benzimidazol-2-one

C32H39N7O3 — CID 145075053

About 1-cyclopropyl-3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(4-oxohex-5-en-3-yl)anilino]pyrimidin-4-yl]benzimidazol-2-one

1-cyclopropyl-3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(4-oxohex-5-en-3-yl)anilino]pyrimidin-4-yl]benzimidazol-2-one (PubChem CID 145075053) has the molecular formula C32H39N7O3 and a molecular weight of 569.71 g/mol. Its IUPAC name is 1-cyclopropyl-3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(4-oxohex-5-en-3-yl)anilino]pyrimidin-4-yl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(4-oxohex-5-en-3-yl)anilino]pyrimidin-4-yl]benzimidazol-2-one
• PubChem CID: 145075053
• Molecular Formula: C32H39N7O3
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.31
• IUPAC Name: 1-cyclopropyl-3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(4-oxohex-5-en-3-yl)anilino]pyrimidin-4-yl]benzimidazol-2-one
• SMILES: C=CC(=O)C(CC)c1cc(Nc2nccc(-n3c(=O)n(C4CC4)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C32H39N7O3/c1-7-22(28(40)8-2)23-19-24(29(42-6)20-27(23)37(5)18-17-36(3)4)34-31-33-16-15-30(35-31)39-26-12-10-9-11-25(26)38(32(39)41)21-13-14-21/h8-12,15-16,19-22H,2,7,13-14,17-18H2,1,3-6H3,(H,33,34,35)
• InChIKey: GRHIMYLTRTYJBN-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 97.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(4-oxohex-5-en-3-yl)anilino]pyrimidin-4-yl]benzimidazol-2-one?

The IUPAC name of 1-cyclopropyl-3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(4-oxohex-5-en-3-yl)anilino]pyrimidin-4-yl]benzimidazol-2-one (CID 145075053) is 1-cyclopropyl-3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(4-oxohex-5-en-3-yl)anilino]pyrimidin-4-yl]benzimidazol-2-one.

What is the SMILES notation for 1-cyclopropyl-3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(4-oxohex-5-en-3-yl)anilino]pyrimidin-4-yl]benzimidazol-2-one?

The canonical SMILES for 1-cyclopropyl-3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(4-oxohex-5-en-3-yl)anilino]pyrimidin-4-yl]benzimidazol-2-one is C=CC(=O)C(CC)c1cc(Nc2nccc(-n3c(=O)n(C4CC4)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of 1-cyclopropyl-3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(4-oxohex-5-en-3-yl)anilino]pyrimidin-4-yl]benzimidazol-2-one?

The InChIKey is GRHIMYLTRTYJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O3/c1-7-22(28(40)8-2)23-19-24(29(42-6)20-27(23)37(5)18-17-36(3)4)34-31-33-16-15-30(35-31)39-26-12-10-9-11-25(26)38(32(39)41)21-13-14-21/h8-12,15-16,19-22H,2,7,13-14,17-18H2,1,3-6H3,(H,33,34,35).

What are the key properties of 1-cyclopropyl-3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(4-oxohex-5-en-3-yl)anilino]pyrimidin-4-yl]benzimidazol-2-one?

1-cyclopropyl-3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(4-oxohex-5-en-3-yl)anilino]pyrimidin-4-yl]benzimidazol-2-one has a molecular weight of 569.71 g/mol, XLogP of 4.92, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(4-oxohex-5-en-3-yl)anilino]pyrimidin-4-yl]benzimidazol-2-one is sourced from PubChem (CID 145075053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).