N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide

C114H124F9N29O12S — CID 159000911

About N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide

N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 159000911) has the molecular formula C114H124F9N29O12S and a molecular weight of 2295.49 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide
• PubChem CID: 159000911
• Molecular Formula: C114H124F9N29O12S
• Molecular Weight: 2295.49 g/mol
• Exact Mass: 2293.96
• IUPAC Name: N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC(F)F)cc1N(C)CCN1CCOCC1=O.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)N(C)C)c4ccccc34)n2)c(OC(F)F)cc1N(C)CCN(C)C
• InChI: InChI=1S/C30H31F2N7O4.C29H34F2N8O4S.C28H30F3N7O2.C27H29F2N7O2/c1-4-27(40)34-22-15-23(26(43-29(31)32)16-25(22)37(2)11-12-39-13-14-42-18-28(39)41)36-30-33-10-9-21(35-30)20-17-38(3)24-8-6-5-7-19(20)24;1-7-27(40)33-22-16-23(26(43-28(30)31)17-25(22)38(6)15-14-36(2)3)35-29-32-13-12-21(34-29)20-18-39(44(41,42)37(4)5)24-11-9-8-10-19(20)24;1-6-26(39)33-21-15-22(25(40-28(29,30)31)16-24(21)37(4)14-13-36(2)3)35-27-32-12-11-20(34-27)19-17-38(5)23-10-8-7-9-18(19)23;1-5-25(37)32-21-14-22(24(38-26(28)29)15-23(21)36(4)13-12-35(2)3)34-27-30-11-10-20(33-27)18-16-31-19-9-7-6-8-17(18)19/h4-10,15-17,29H,1,11-14,18H2,2-3H3,(H,34,40)(H,33,35,36);7-13,16-18,28H,1,14-15H2,2-6H3,(H,33,40)(H,32,34,35);6-12,15-17H,1,13-14H2,2-5H3,(H,33,39)(H,32,34,35);5-11,14-16,26,31H,1,12-13H2,2-4H3,(H,32,37)(H,30,33,34)
• InChIKey: JRIAOLRXHODWEX-UHFFFAOYSA-N
• XLogP: 19.11
• TPSA: 424.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 34
• Rotatable Bonds: 45
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2295.49
LogP ≤ 5	19.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	34

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)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?

The IUPAC name of N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 159000911) is N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?

The canonical SMILES for N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC(F)F)cc1N(C)CCN1CCOCC1=O.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)N(C)C)c4ccccc34)n2)c(OC(F)F)cc1N(C)CCN(C)C.

What is the InChIKey of N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?

The InChIKey is JRIAOLRXHODWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N7O4.C29H34F2N8O4S.C28H30F3N7O2.C27H29F2N7O2/c1-4-27(40)34-22-15-23(26(43-29(31)32)16-25(22)37(2)11-12-39-13-14-42-18-28(39)41)36-30-33-10-9-21(35-30)20-17-38(3)24-8-6-5-7-19(20)24;1-7-27(40)33-22-16-23(26(43-28(30)31)17-25(22)38(6)15-14-36(2)3)35-29-32-13-12-21(34-29)20-18-39(44(41,42)37(4)5)24-11-9-8-10-19(20)24;1-6-26(39)33-21-15-22(25(40-28(29,30)31)16-24(21)37(4)14-13-36(2)3)35-27-32-12-11-20(34-27)19-17-38(5)23-10-8-7-9-18(19)23;1-5-25(37)32-21-14-22(24(38-26(28)29)15-23(21)36(4)13-12-35(2)3)34-27-30-11-10-20(33-27)18-16-31-19-9-7-6-8-17(18)19/h4-10,15-17,29H,1,11-14,18H2,2-3H3,(H,34,40)(H,33,35,36);7-13,16-18,28H,1,14-15H2,2-6H3,(H,33,40)(H,32,34,35);6-12,15-17H,1,13-14H2,2-5H3,(H,33,39)(H,32,34,35);5-11,14-16,26,31H,1,12-13H2,2-4H3,(H,32,37)(H,30,33,34).

What are the key properties of N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?

N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 2295.49 g/mol, XLogP of 19.11, 45 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(dimethylsulfamoyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(3-oxomorpholin-4-yl)ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 159000911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).