N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C30H35N7O3 — CID 158003631

About N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 158003631) has the molecular formula C30H35N7O3 and a molecular weight of 541.66 g/mol. Its IUPAC name is N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 158003631
• Molecular Formula: C30H35N7O3
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.28
• IUPAC Name: N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Cc2nccc(-n3c(=O)n(C4CC4)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C30H35N7O3/c1-6-29(38)32-22-17-20(26(40-5)19-25(22)35(4)16-15-34(2)3)18-27-31-14-13-28(33-27)37-24-10-8-7-9-23(24)36(30(37)39)21-11-12-21/h6-10,13-14,17,19,21H,1,11-12,15-16,18H2,2-5H3,(H,32,38)
• InChIKey: FEAHUNBLNTYSEC-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 97.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 158003631) is N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Cc2nccc(-n3c(=O)n(C4CC4)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is FEAHUNBLNTYSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O3/c1-6-29(38)32-22-17-20(26(40-5)19-25(22)35(4)16-15-34(2)3)18-27-31-14-13-28(33-27)37-24-10-8-7-9-23(24)36(30(37)39)21-11-12-21/h6-10,13-14,17,19,21H,1,11-12,15-16,18H2,2-5H3,(H,32,38).

What are the key properties of N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 541.66 g/mol, XLogP of 3.64, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 158003631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).