N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-propan-2-ylphenyl]prop-2-enamide

C31H40N8O2 — CID 126670313

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-propan-2-ylphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-propan-2-ylphenyl]prop-2-enamide (PubChem CID 126670313) has the molecular formula C31H40N8O2 and a molecular weight of 556.72 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-propan-2-ylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-propan-2-ylphenyl]prop-2-enamide
• PubChem CID: 126670313
• Molecular Formula: C31H40N8O2
• Molecular Weight: 556.72 g/mol
• Exact Mass: 556.33
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-propan-2-ylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3c(=O)n(C(C)C)c4ccccc43)n2)c(C(C)C)cc1N(C)CCN(C)C
• InChI: InChI=1S/C31H40N8O2/c1-9-29(40)33-24-19-23(22(20(2)3)18-27(24)37(8)17-16-36(6)7)34-30-32-15-14-28(35-30)39-26-13-11-10-12-25(26)38(21(4)5)31(39)41/h9-15,18-21H,1,16-17H2,2-8H3,(H,33,40)(H,32,34,35)
• InChIKey: VKDUWDUCEWWGRI-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 100.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.72
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
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-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-propan-2-ylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-propan-2-ylphenyl]prop-2-enamide (CID 126670313) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-propan-2-ylphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-propan-2-ylphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-propan-2-ylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3c(=O)n(C(C)C)c4ccccc43)n2)c(C(C)C)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-propan-2-ylphenyl]prop-2-enamide?

The InChIKey is VKDUWDUCEWWGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O2/c1-9-29(40)33-24-19-23(22(20(2)3)18-27(24)37(8)17-16-36(6)7)34-30-32-15-14-28(35-30)39-26-13-11-10-12-25(26)38(21(4)5)31(39)41/h9-15,18-21H,1,16-17H2,2-8H3,(H,33,40)(H,32,34,35).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-propan-2-ylphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-propan-2-ylphenyl]prop-2-enamide has a molecular weight of 556.72 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]-4-propan-2-ylphenyl]prop-2-enamide is sourced from PubChem (CID 126670313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).