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

C109H134F2N32O15S3 — CID 159829152

About 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]-5-[[4-(2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]amino]-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-[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]-5-[[4-(2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]amino]-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 (PubChem CID 159829152) has the molecular formula C109H134F2N32O15S3 and a molecular weight of 2266.68 g/mol. Its IUPAC name is 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]-5-[[4-(2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]amino]-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.

Molecular Properties

• Compound Name: 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]-5-[[4-(2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]amino]-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
• PubChem CID: 159829152
• Molecular Formula: C109H134F2N32O15S3
• Molecular Weight: 2266.68 g/mol
• Exact Mass: 2264.98
• IUPAC Name: 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]-5-[[4-(2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]amino]-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
• SMILES: 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(C)C)S3(=O)=O)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.C=CC(=O)Nc1cc(Nc2nccc(N3c4ccccc4N(CC)S3(=O)=O)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H32F2N8O3.C28H36N8O4S.C27H34N8O4S.C26H32N8O4S/c1-6-26(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;1-8-27(37)30-20-17-21(25(40-7)18-24(20)34(6)16-15-33(4)5)31-28-29-14-13-26(32-28)36-23-12-10-9-11-22(23)35(19(2)3)41(36,38)39;1-7-26(36)29-19-17-20(24(39-6)18-23(19)33(5)16-15-32(3)4)30-27-28-14-13-25(31-27)35-22-12-10-9-11-21(22)34(8-2)40(35,37)38;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/h6-12,15-16,24H,1,13-14,17H2,2-5H3,(H,32,39)(H,31,33,34);8-14,17-19H,1,15-16H2,2-7H3,(H,30,37)(H,29,31,32);7,9-14,17-18H,1,8,15-16H2,2-6H3,(H,29,36)(H,28,30,31);7-13,16-17H,1,14-15H2,2-6H3,(H,28,35)(H,27,29,30)
• InChIKey: NNFUWQWJSICZPR-UHFFFAOYSA-N
• XLogP: 14.44
• TPSA: 479.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 44
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2266.68
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

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

The IUPAC name of 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]-5-[[4-(2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]amino]-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 (CID 159829152) is 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]-5-[[4-(2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]amino]-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.

What is the SMILES notation for 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]-5-[[4-(2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]amino]-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?

The canonical SMILES for 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]-5-[[4-(2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]amino]-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 is 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(C)C)S3(=O)=O)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.C=CC(=O)Nc1cc(Nc2nccc(N3c4ccccc4N(CC)S3(=O)=O)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of 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]-5-[[4-(2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]amino]-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?

The InChIKey is NNFUWQWJSICZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O3.C28H36N8O4S.C27H34N8O4S.C26H32N8O4S/c1-6-26(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;1-8-27(37)30-20-17-21(25(40-7)18-24(20)34(6)16-15-33(4)5)31-28-29-14-13-26(32-28)36-23-12-10-9-11-22(23)35(19(2)3)41(36,38)39;1-7-26(36)29-19-17-20(24(39-6)18-23(19)33(5)16-15-32(3)4)30-27-28-14-13-25(31-27)35-22-12-10-9-11-21(22)34(8-2)40(35,37)38;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/h6-12,15-16,24H,1,13-14,17H2,2-5H3,(H,32,39)(H,31,33,34);8-14,17-19H,1,15-16H2,2-7H3,(H,30,37)(H,29,31,32);7,9-14,17-18H,1,8,15-16H2,2-6H3,(H,29,36)(H,28,30,31);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-(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]-5-[[4-(2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]amino]-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-[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]-5-[[4-(2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]amino]-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 has a molecular weight of 2266.68 g/mol, XLogP of 14.44, 44 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-5-[[4-(2,2-dioxo-3-propan-2-yl-2λ6,1,3-benzothiadiazol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-ethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]amino]-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 is sourced from PubChem (CID 159829152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).