N-[5-[[4-(3-cyclopropyl-2-oxobenzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[3-(2,2-difluoroethyl)-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-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-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

C111H129F5N32O13S — CID 159265469

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-[5-[[4-[3-(2,2-difluoroethyl)-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-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-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-[5-[[4-[3-(2,2-difluoroethyl)-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-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-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 159265469) has the molecular formula C111H129F5N32O13S and a molecular weight of 2246.52 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-[5-[[4-[3-(2,2-difluoroethyl)-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-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-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-[5-[[4-[3-(2,2-difluoroethyl)-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-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-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: 159265469
• Molecular Formula: C111H129F5N32O13S
• Molecular Weight: 2246.52 g/mol
• Exact Mass: 2245.01
• 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-[5-[[4-[3-(2,2-difluoroethyl)-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-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-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(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.C=CC(=O)Nc1cc(Nc2nccc(-n3c(=O)n(CC(F)F)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(N3c4ccccc4N(C)S3(=O)=O)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H34N8O3.C28H31F3N8O3.C28H32F2N8O3.C26H32N8O4S/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;1-6-25(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;1-6-26(39)32-18-15-19(23(41-5)16-22(18)36(4)14-13-35(2)3)33-27-31-12-11-25(34-27)38-21-10-8-7-9-20(21)37(28(38)40)17-24(29)30;1-7-25(35)28-18-16-19(23(38-6)17-22(18)32(4)15-14-31(2)3)29-26-27-13-12-24(30-26)34-21-11-9-8-10-20(21)33(5)39(34,36)37/h6-10,13-14,17-19H,1,11-12,15-16H2,2-5H3,(H,31,38)(H,30,32,33);6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35);6-12,15-16,24H,1,13-14,17H2,2-5H3,(H,32,39)(H,31,33,34);7-13,16-17H,1,14-15H2,2-6H3,(H,28,35)(H,27,29,30)
• InChIKey: KXASDGBFZPXLNU-UHFFFAOYSA-N
• XLogP: 14.72
• TPSA: 451.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 44
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2246.52
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

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-[5-[[4-[3-(2,2-difluoroethyl)-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-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-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-[5-[[4-[3-(2,2-difluoroethyl)-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-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-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 159265469) 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-[5-[[4-[3-(2,2-difluoroethyl)-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-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-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-[5-[[4-[3-(2,2-difluoroethyl)-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-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-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-[5-[[4-[3-(2,2-difluoroethyl)-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-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-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(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.C=CC(=O)Nc1cc(Nc2nccc(-n3c(=O)n(CC(F)F)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(N3c4ccccc4N(C)S3(=O)=O)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]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[3-(2,2-difluoroethyl)-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-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-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 KXASDGBFZPXLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O3.C28H31F3N8O3.C28H32F2N8O3.C26H32N8O4S/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;1-6-25(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;1-6-26(39)32-18-15-19(23(41-5)16-22(18)36(4)14-13-35(2)3)33-27-31-12-11-25(34-27)38-21-10-8-7-9-20(21)37(28(38)40)17-24(29)30;1-7-25(35)28-18-16-19(23(38-6)17-22(18)32(4)15-14-31(2)3)29-26-27-13-12-24(30-26)34-21-11-9-8-10-20(21)33(5)39(34,36)37/h6-10,13-14,17-19H,1,11-12,15-16H2,2-5H3,(H,31,38)(H,30,32,33);6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35);6-12,15-16,24H,1,13-14,17H2,2-5H3,(H,32,39)(H,31,33,34);7-13,16-17H,1,14-15H2,2-6H3,(H,28,35)(H,27,29,30).

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-[5-[[4-[3-(2,2-difluoroethyl)-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-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-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-[5-[[4-[3-(2,2-difluoroethyl)-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-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-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 2246.52 g/mol, XLogP of 14.72, 44 rotatable bonds, 8 hydrogen bond donors, and 39 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-[5-[[4-[3-(2,2-difluoroethyl)-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-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-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 159265469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).