N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-(fluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[3-(dimethylamino)propyl]-4-ethoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C113H131F3N30O8S — CID 158404464

About N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-(fluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[3-(dimethylamino)propyl]-4-ethoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-(fluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[3-(dimethylamino)propyl]-4-ethoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 158404464) has the molecular formula C113H131F3N30O8S and a molecular weight of 2126.55 g/mol. Its IUPAC name is N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-(fluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[3-(dimethylamino)propyl]-4-ethoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-(fluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[3-(dimethylamino)propyl]-4-ethoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 158404464
• Molecular Formula: C113H131F3N30O8S
• Molecular Weight: 2126.55 g/mol
• Exact Mass: 2125.04
• IUPAC Name: N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-(fluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[3-(dimethylamino)propyl]-4-ethoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC(F)F)cc1CCCN(C)C.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OCC)cc1CCCN(C)C.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OCF)cc1N(C)CCNC(C)(C)C.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4ncsc4c3)ncn2)c(OC)cc1N(C)CCN1CCN(C)CC1
• InChI: InChI=1S/C29H35FN8O2.C29H34N8O2S.C28H33N7O2.C27H29F2N7O2/c1-7-28(39)36-22-13-23(26(40-17-30)15-25(22)37(5)11-10-33-29(2,3)4)35-27-14-21(31-18-32-27)19-8-9-24-20(12-19)16-34-38(24)6;1-5-29(38)34-23-15-24(26(39-4)17-25(23)36(3)10-13-37-11-8-35(2)9-12-37)33-28-16-22(30-18-31-28)20-6-7-21-27(14-20)40-19-32-21;1-6-28(36)33-23-15-24(26(37-7-2)14-19(23)9-8-12-34(3)4)32-27-16-22(29-18-30-27)20-10-11-25-21(13-20)17-31-35(25)5;1-5-26(37)34-21-13-22(24(38-27(28)29)12-17(21)7-6-10-35(2)3)33-25-14-20(30-16-31-25)18-8-9-23-19(11-18)15-32-36(23)4/h7-9,12-16,18,33H,1,10-11,17H2,2-6H3,(H,36,39)(H,31,32,35);5-7,14-19H,1,8-13H2,2-4H3,(H,34,38)(H,30,31,33);6,10-11,13-18H,1,7-9,12H2,2-5H3,(H,33,36)(H,29,30,32);5,8-9,11-16,27H,1,6-7,10H2,2-4H3,(H,34,37)(H,30,31,33)
• InChIKey: GYMWAPGPLSYKCO-UHFFFAOYSA-N
• XLogP: 19.13
• TPSA: 402.38 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 43
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2126.55
LogP ≤ 5	19.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-(fluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[3-(dimethylamino)propyl]-4-ethoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-(fluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[3-(dimethylamino)propyl]-4-ethoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 158404464) is N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-(fluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[3-(dimethylamino)propyl]-4-ethoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-(fluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[3-(dimethylamino)propyl]-4-ethoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-(fluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[3-(dimethylamino)propyl]-4-ethoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC(F)F)cc1CCCN(C)C.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OCC)cc1CCCN(C)C.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OCF)cc1N(C)CCNC(C)(C)C.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4ncsc4c3)ncn2)c(OC)cc1N(C)CCN1CCN(C)CC1.

What is the InChIKey of N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-(fluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[3-(dimethylamino)propyl]-4-ethoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is GYMWAPGPLSYKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN8O2.C29H34N8O2S.C28H33N7O2.C27H29F2N7O2/c1-7-28(39)36-22-13-23(26(40-17-30)15-25(22)37(5)11-10-33-29(2,3)4)35-27-14-21(31-18-32-27)19-8-9-24-20(12-19)16-34-38(24)6;1-5-29(38)34-23-15-24(26(39-4)17-25(23)36(3)10-13-37-11-8-35(2)9-12-37)33-28-16-22(30-18-31-28)20-6-7-21-27(14-20)40-19-32-21;1-6-28(36)33-23-15-24(26(37-7-2)14-19(23)9-8-12-34(3)4)32-27-16-22(29-18-30-27)20-10-11-25-21(13-20)17-31-35(25)5;1-5-26(37)34-21-13-22(24(38-27(28)29)12-17(21)7-6-10-35(2)3)33-25-14-20(30-16-31-25)18-8-9-23-19(11-18)15-32-36(23)4/h7-9,12-16,18,33H,1,10-11,17H2,2-6H3,(H,36,39)(H,31,32,35);5-7,14-19H,1,8-13H2,2-4H3,(H,34,38)(H,30,31,33);6,10-11,13-18H,1,7-9,12H2,2-5H3,(H,33,36)(H,29,30,32);5,8-9,11-16,27H,1,6-7,10H2,2-4H3,(H,34,37)(H,30,31,33).

What are the key properties of N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-(fluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[3-(dimethylamino)propyl]-4-ethoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-(fluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[3-(dimethylamino)propyl]-4-ethoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2126.55 g/mol, XLogP of 19.13, 43 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-(fluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[3-(dimethylamino)propyl]-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[3-(dimethylamino)propyl]-4-ethoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 158404464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).