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

C117H136F2N32O8S — CID 157148703

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

N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-ethoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide (PubChem CID 157148703) has the molecular formula C117H136F2N32O8S and a molecular weight of 2188.65 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-ethoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-ethoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 157148703
• Molecular Formula: C117H136F2N32O8S
• Molecular Weight: 2188.65 g/mol
• Exact Mass: 2187.09
• IUPAC Name: N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-ethoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC(F)F)cc1N(C)CCN1CCN(C)CC1.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OCC)cc1N(C)C1CCN(C)C1.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4nc(C)sc4c3)ncn2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3ccc4c(cnn4C)c3)n2)c(OC)cc1N1CCC(N2CCCC2)CC1
• InChI: InChI=1S/C31H36N8O2.C30H35F2N9O2.C29H34N8O2.C27H31N7O2S/c1-4-30(40)34-25-18-26(29(41-3)19-28(25)39-15-10-23(11-16-39)38-13-5-6-14-38)36-31-32-12-9-24(35-31)21-7-8-27-22(17-21)20-33-37(27)2;1-5-29(42)37-23-15-24(27(43-30(31)32)17-26(23)39(3)10-13-41-11-8-38(2)9-12-41)36-28-16-22(33-19-34-28)20-6-7-25-21(14-20)18-35-40(25)4;1-6-29(38)34-23-13-24(27(39-7-2)15-26(23)36(4)21-10-11-35(3)17-21)33-28-14-22(30-18-31-28)19-8-9-25-20(12-19)16-32-37(25)5;1-7-27(35)32-21-13-22(24(36-6)15-23(21)34(5)11-10-33(3)4)31-26-14-20(28-16-29-26)18-8-9-19-25(12-18)37-17(2)30-19/h4,7-9,12,17-20,23H,1,5-6,10-11,13-16H2,2-3H3,(H,34,40)(H,32,35,36);5-7,14-19,30H,1,8-13H2,2-4H3,(H,37,42)(H,33,34,36);6,8-9,12-16,18,21H,1,7,10-11,17H2,2-5H3,(H,34,38)(H,30,31,33);7-9,12-16H,1,10-11H2,2-6H3,(H,32,35)(H,28,29,31)
• InChIKey: AKZUXROABFHXQR-UHFFFAOYSA-N
• XLogP: 18.53
• TPSA: 400.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 38
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2188.65
LogP ≤ 5	18.53
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-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-ethoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-ethoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide (CID 157148703) is N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-ethoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide.

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

The canonical SMILES for N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-ethoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC(F)F)cc1N(C)CCN1CCN(C)CC1.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OCC)cc1N(C)C1CCN(C)C1.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4nc(C)sc4c3)ncn2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3ccc4c(cnn4C)c3)n2)c(OC)cc1N1CCC(N2CCCC2)CC1.

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

The InChIKey is AKZUXROABFHXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O2.C30H35F2N9O2.C29H34N8O2.C27H31N7O2S/c1-4-30(40)34-25-18-26(29(41-3)19-28(25)39-15-10-23(11-16-39)38-13-5-6-14-38)36-31-32-12-9-24(35-31)21-7-8-27-22(17-21)20-33-37(27)2;1-5-29(42)37-23-15-24(27(43-30(31)32)17-26(23)39(3)10-13-41-11-8-38(2)9-12-41)36-28-16-22(33-19-34-28)20-6-7-25-21(14-20)18-35-40(25)4;1-6-29(38)34-23-13-24(27(39-7-2)15-26(23)36(4)21-10-11-35(3)17-21)33-28-14-22(30-18-31-28)19-8-9-25-20(12-19)16-32-37(25)5;1-7-27(35)32-21-13-22(24(36-6)15-23(21)34(5)11-10-33(3)4)31-26-14-20(28-16-29-26)18-8-9-19-25(12-18)37-17(2)30-19/h4,7-9,12,17-20,23H,1,5-6,10-11,13-16H2,2-3H3,(H,34,40)(H,32,35,36);5-7,14-19,30H,1,8-13H2,2-4H3,(H,37,42)(H,33,34,36);6,8-9,12-16,18,21H,1,7,10-11,17H2,2-5H3,(H,34,38)(H,30,31,33);7-9,12-16H,1,10-11H2,2-6H3,(H,32,35)(H,28,29,31).

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

N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-ethoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 2188.65 g/mol, XLogP of 18.53, 38 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(2-methyl-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-ethoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[4-(1-methylindazol-5-yl)pyrimidin-2-yl]amino]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 157148703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).