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

C29H36N8O3 — CID 126670308

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-(hydroxymethyl)-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 126670308) has the molecular formula C29H36N8O3 and a molecular weight of 544.66 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-(hydroxymethyl)-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-(hydroxymethyl)-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 126670308
• Molecular Formula: C29H36N8O3
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.29
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-(hydroxymethyl)-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3c(=O)n(C(C)C)c4ccccc43)n2)c(CO)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H36N8O3/c1-7-27(39)31-22-17-21(20(18-38)16-25(22)35(6)15-14-34(4)5)32-28-30-13-12-26(33-28)37-24-11-9-8-10-23(24)36(19(2)3)29(37)40/h7-13,16-17,19,38H,1,14-15,18H2,2-6H3,(H,31,39)(H,30,32,33)
• InChIKey: YXHFUFCPRAIPCN-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 120.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(hydroxymethyl)-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-(hydroxymethyl)-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 126670308) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-(hydroxymethyl)-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

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

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

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

The InChIKey is YXHFUFCPRAIPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O3/c1-7-27(39)31-22-17-21(20(18-38)16-25(22)35(6)15-14-34(4)5)32-28-30-13-12-26(33-28)37-24-11-9-8-10-23(24)36(19(2)3)29(37)40/h7-13,16-17,19,38H,1,14-15,18H2,2-6H3,(H,31,39)(H,30,32,33).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-(hydroxymethyl)-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 544.66 g/mol, XLogP of 3.52, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-(hydroxymethyl)-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 126670308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).