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

C82H97F5N24O12S3 — CID 158335379

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

N-[5-[[4-(1-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[1-(2,2-difluoroethyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-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-1-(2,2,2-trifluoroethyl)-2λ6,1,3-benzothiadiazol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 158335379) has the molecular formula C82H97F5N24O12S3 and a molecular weight of 1802.02 g/mol. Its IUPAC name is N-[5-[[4-(1-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[1-(2,2-difluoroethyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-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-1-(2,2,2-trifluoroethyl)-2λ6,1,3-benzothiadiazol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(1-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[1-(2,2-difluoroethyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-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-1-(2,2,2-trifluoroethyl)-2λ6,1,3-benzothiadiazol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 158335379
• Molecular Formula: C82H97F5N24O12S3
• Molecular Weight: 1802.02 g/mol
• Exact Mass: 1800.68
• IUPAC Name: N-[5-[[4-(1-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[1-(2,2-difluoroethyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-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-1-(2,2,2-trifluoroethyl)-2λ6,1,3-benzothiadiazol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(N3c4ccccc4N(C4CC4)S3(=O)=O)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(N3c4ccccc4N(CC(F)(F)F)S3(=O)=O)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(N3c4ccccc4N(CC(F)F)S3(=O)=O)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C28H34N8O4S.C27H31F3N8O4S.C27H32F2N8O4S/c1-6-27(37)30-20-17-21(25(40-5)18-24(20)34(4)16-15-33(2)3)31-28-29-14-13-26(32-28)36-23-10-8-7-9-22(23)35(19-11-12-19)41(36,38)39;1-6-25(39)32-18-15-19(23(42-5)16-22(18)36(4)14-13-35(2)3)33-26-31-12-11-24(34-26)38-21-10-8-7-9-20(21)37(43(38,40)41)17-27(28,29)30;1-6-26(38)31-18-15-19(23(41-5)16-22(18)35(4)14-13-34(2)3)32-27-30-12-11-25(33-27)37-21-10-8-7-9-20(21)36(17-24(28)29)42(37,39)40/h6-10,13-14,17-19H,1,11-12,15-16H2,2-5H3,(H,30,37)(H,29,31,32);6-12,15-16H,1,13-14,17H2,2-5H3,(H,32,39)(H,31,33,34);6-12,15-16,24H,1,13-14,17H2,2-5H3,(H,31,38)(H,30,32,33)
• InChIKey: GQNAMUXVQQVORU-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 369.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 34
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1802.02
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

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

The IUPAC name of N-[5-[[4-(1-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[1-(2,2-difluoroethyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-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-1-(2,2,2-trifluoroethyl)-2λ6,1,3-benzothiadiazol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 158335379) is N-[5-[[4-(1-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[1-(2,2-difluoroethyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-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-1-(2,2,2-trifluoroethyl)-2λ6,1,3-benzothiadiazol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[4-(1-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[1-(2,2-difluoroethyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-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-1-(2,2,2-trifluoroethyl)-2λ6,1,3-benzothiadiazol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(N3c4ccccc4N(C4CC4)S3(=O)=O)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(N3c4ccccc4N(CC(F)(F)F)S3(=O)=O)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(N3c4ccccc4N(CC(F)F)S3(=O)=O)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is GQNAMUXVQQVORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O4S.C27H31F3N8O4S.C27H32F2N8O4S/c1-6-27(37)30-20-17-21(25(40-5)18-24(20)34(4)16-15-33(2)3)31-28-29-14-13-26(32-28)36-23-10-8-7-9-22(23)35(19-11-12-19)41(36,38)39;1-6-25(39)32-18-15-19(23(42-5)16-22(18)36(4)14-13-35(2)3)33-26-31-12-11-24(34-26)38-21-10-8-7-9-20(21)37(43(38,40)41)17-27(28,29)30;1-6-26(38)31-18-15-19(23(41-5)16-22(18)35(4)14-13-34(2)3)32-27-30-12-11-25(33-27)37-21-10-8-7-9-20(21)36(17-24(28)29)42(37,39)40/h6-10,13-14,17-19H,1,11-12,15-16H2,2-5H3,(H,30,37)(H,29,31,32);6-12,15-16H,1,13-14,17H2,2-5H3,(H,32,39)(H,31,33,34);6-12,15-16,24H,1,13-14,17H2,2-5H3,(H,31,38)(H,30,32,33).

What are the key properties of N-[5-[[4-(1-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[1-(2,2-difluoroethyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-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-1-(2,2,2-trifluoroethyl)-2λ6,1,3-benzothiadiazol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-(1-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[1-(2,2-difluoroethyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-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-1-(2,2,2-trifluoroethyl)-2λ6,1,3-benzothiadiazol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 1802.02 g/mol, XLogP of 11.65, 34 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(1-cyclopropyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[1-(2,2-difluoroethyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-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-1-(2,2,2-trifluoroethyl)-2λ6,1,3-benzothiadiazol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 158335379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).