N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-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-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C113H133F3N32O12 — CID 157305499

About N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-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-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-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-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 157305499) has the molecular formula C113H133F3N32O12 and a molecular weight of 2191.53 g/mol. Its IUPAC name is N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-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-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-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-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 157305499
• Molecular Formula: C113H133F3N32O12
• Molecular Weight: 2191.53 g/mol
• Exact Mass: 2190.09
• IUPAC Name: N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-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-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-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(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3c(=O)n(C4CC4)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3c(=O)n(CC(F)(F)F)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.[2H]C([2H])([2H])n1c(=O)n(-c2ccnc(Nc3cc(NC(=O)C=C)c(N(C)CCN(C)C)cc3OC)n2)c2ccccc21
• InChI: InChI=1S/C29H34N8O3.C29H36N8O3.C28H31F3N8O3.C27H32N8O3/c1-6-27(38)31-20-17-21(25(40-5)18-24(20)35(4)16-15-34(2)3)32-28-30-14-13-26(33-28)37-23-10-8-7-9-22(23)36(29(37)39)19-11-12-19;1-8-27(38)31-20-17-21(25(40-7)18-24(20)35(6)16-15-34(4)5)32-28-30-14-13-26(33-28)37-23-12-10-9-11-22(23)36(19(2)3)29(37)39;1-6-25(40)33-18-15-19(23(42-5)16-22(18)37(4)14-13-36(2)3)34-26-32-12-11-24(35-26)39-21-10-8-7-9-20(21)38(27(39)41)17-28(29,30)31;1-7-25(36)29-18-16-19(23(38-6)17-22(18)33(4)15-14-32(2)3)30-26-28-13-12-24(31-26)35-21-11-9-8-10-20(21)34(5)27(35)37/h6-10,13-14,17-19H,1,11-12,15-16H2,2-5H3,(H,31,38)(H,30,32,33);8-14,17-19H,1,15-16H2,2-7H3,(H,31,38)(H,30,32,33);6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35);7-13,16-17H,1,14-15H2,2-6H3,(H,29,36)(H,28,30,31)/i;;;5D3
• InChIKey: BCKLTUVUGAXEPE-AMNVGQBRSA-N
• XLogP: 14.84
• TPSA: 438.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 44
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2191.53
LogP ≤ 5	14.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

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]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-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-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-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-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 157305499) is N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-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-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-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-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-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-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-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(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3c(=O)n(C4CC4)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3c(=O)n(CC(F)(F)F)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.[2H]C([2H])([2H])n1c(=O)n(-c2ccnc(Nc3cc(NC(=O)C=C)c(N(C)CCN(C)C)cc3OC)n2)c2ccccc21.

What is the InChIKey of N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-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-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is BCKLTUVUGAXEPE-AMNVGQBRSA-N. The full InChI is InChI=1S/C29H34N8O3.C29H36N8O3.C28H31F3N8O3.C27H32N8O3/c1-6-27(38)31-20-17-21(25(40-5)18-24(20)35(4)16-15-34(2)3)32-28-30-14-13-26(33-28)37-23-10-8-7-9-22(23)36(29(37)39)19-11-12-19;1-8-27(38)31-20-17-21(25(40-7)18-24(20)35(6)16-15-34(4)5)32-28-30-14-13-26(33-28)37-23-12-10-9-11-22(23)36(19(2)3)29(37)39;1-6-25(40)33-18-15-19(23(42-5)16-22(18)37(4)14-13-36(2)3)34-26-32-12-11-24(35-26)39-21-10-8-7-9-20(21)38(27(39)41)17-28(29,30)31;1-7-25(36)29-18-16-19(23(38-6)17-22(18)33(4)15-14-32(2)3)30-26-28-13-12-24(31-26)35-21-11-9-8-10-20(21)34(5)27(35)37/h6-10,13-14,17-19H,1,11-12,15-16H2,2-5H3,(H,31,38)(H,30,32,33);8-14,17-19H,1,15-16H2,2-7H3,(H,31,38)(H,30,32,33);6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35);7-13,16-17H,1,14-15H2,2-6H3,(H,29,36)(H,28,30,31)/i;;;5D3.

What are the key properties of N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-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-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-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-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2191.53 g/mol, XLogP of 14.84, 44 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-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-methoxy-5-[[4-[2-oxo-3-(trideuteriomethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 157305499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).