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

C27H32N8O2 — CID 126670209

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 126670209) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 126670209
• Molecular Formula: C27H32N8O2
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.26
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3c(=O)n(C)c4ccccc43)n2)c(C)cc1N(C)CCN(C)C
• InChI: InChI=1S/C27H32N8O2/c1-7-25(36)29-20-17-19(18(2)16-23(20)33(5)15-14-32(3)4)30-26-28-13-12-24(31-26)35-22-11-9-8-10-21(22)34(6)27(35)37/h7-13,16-17H,1,14-15H2,2-6H3,(H,29,36)(H,28,30,31)
• InChIKey: OZSNRVYMAVTPDQ-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 100.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 126670209) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

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

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

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

The InChIKey is OZSNRVYMAVTPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-7-25(36)29-20-17-19(18(2)16-23(20)33(5)15-14-32(3)4)30-26-28-13-12-24(31-26)35-22-11-9-8-10-21(22)34(6)27(35)37/h7-13,16-17H,1,14-15H2,2-6H3,(H,29,36)(H,28,30,31).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 500.61 g/mol, XLogP of 3.29, 9 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]-4-methyl-5-[[4-(3-methyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 126670209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).