N-[5-[[4-(1-cyclopropylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[1-(2,2-difluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C117H136F5N29O11S — CID 159418549

About N-[5-[[4-(1-cyclopropylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[1-(2,2-difluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[5-[[4-(1-cyclopropylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[1-(2,2-difluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 159418549) has the molecular formula C117H136F5N29O11S and a molecular weight of 2251.62 g/mol. Its IUPAC name is N-[5-[[4-(1-cyclopropylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[1-(2,2-difluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(1-cyclopropylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[1-(2,2-difluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 159418549
• Molecular Formula: C117H136F5N29O11S
• Molecular Weight: 2251.62 g/mol
• Exact Mass: 2250.06
• IUPAC Name: N-[5-[[4-(1-cyclopropylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[1-(2,2-difluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(CC(F)(F)F)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(CC(F)F)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3c(=O)n(C(C)C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C30H35N7O4S.C29H32F3N7O2.C29H33F2N7O2.C29H36N8O3/c1-6-29(38)32-24-17-25(28(41-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(42(39,40)20-11-12-20)26-10-8-7-9-21(22)26;1-6-27(40)34-22-15-23(26(41-5)16-25(22)38(4)14-13-37(2)3)36-28-33-12-11-21(35-28)20-17-39(18-29(30,31)32)24-10-8-7-9-19(20)24;1-6-28(39)33-22-15-23(26(40-5)16-25(22)37(4)14-13-36(2)3)35-29-32-12-11-21(34-29)20-17-38(18-27(30)31)24-10-8-7-9-19(20)24;1-8-27(38)31-20-17-21(25(40-7)18-24(20)35(6)16-15-34(4)5)32-28-30-14-13-26(33-28)37-23-12-10-9-11-22(23)36(19(2)3)29(37)39/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34);6-12,15-17H,1,13-14,18H2,2-5H3,(H,34,40)(H,33,35,36);6-12,15-17,27H,1,13-14,18H2,2-5H3,(H,33,39)(H,32,34,35);8-14,17-19H,1,15-16H2,2-7H3,(H,31,38)(H,30,32,33)
• InChIKey: LPLYYMUKDKDYMK-UHFFFAOYSA-N
• XLogP: 19.12
• TPSA: 406.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 46
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2251.62
LogP ≤ 5	19.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

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-cyclopropylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[1-(2,2-difluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(1-cyclopropylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[1-(2,2-difluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 159418549) is N-[5-[[4-(1-cyclopropylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[1-(2,2-difluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(1-cyclopropylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[1-(2,2-difluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(1-cyclopropylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[1-(2,2-difluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(CC(F)(F)F)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(CC(F)F)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-n3c(=O)n(C(C)C)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-(1-cyclopropylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[1-(2,2-difluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is LPLYYMUKDKDYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O4S.C29H32F3N7O2.C29H33F2N7O2.C29H36N8O3/c1-6-29(38)32-24-17-25(28(41-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(42(39,40)20-11-12-20)26-10-8-7-9-21(22)26;1-6-27(40)34-22-15-23(26(41-5)16-25(22)38(4)14-13-37(2)3)36-28-33-12-11-21(35-28)20-17-39(18-29(30,31)32)24-10-8-7-9-19(20)24;1-6-28(39)33-22-15-23(26(40-5)16-25(22)37(4)14-13-36(2)3)35-29-32-12-11-21(34-29)20-17-38(18-27(30)31)24-10-8-7-9-19(20)24;1-8-27(38)31-20-17-21(25(40-7)18-24(20)35(6)16-15-34(4)5)32-28-30-14-13-26(33-28)37-23-12-10-9-11-22(23)36(19(2)3)29(37)39/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34);6-12,15-17H,1,13-14,18H2,2-5H3,(H,34,40)(H,33,35,36);6-12,15-17,27H,1,13-14,18H2,2-5H3,(H,33,39)(H,32,34,35);8-14,17-19H,1,15-16H2,2-7H3,(H,31,38)(H,30,32,33).

What are the key properties of N-[5-[[4-(1-cyclopropylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[1-(2,2-difluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[5-[[4-(1-cyclopropylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[1-(2,2-difluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2251.62 g/mol, XLogP of 19.12, 46 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(1-cyclopropylsulfonylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-[1-(2,2-difluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 159418549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).