N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]prop-2-enamide

C116H121F12N29O9 — CID 157331752

About N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]prop-2-enamide

N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 157331752) has the molecular formula C116H121F12N29O9 and a molecular weight of 2293.41 g/mol. Its IUPAC name is N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]prop-2-enamide
• PubChem CID: 157331752
• Molecular Formula: C116H121F12N29O9
• Molecular Weight: 2293.41 g/mol
• Exact Mass: 2291.97
• IUPAC Name: N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cc(OC)ccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC(F)(F)F)cc1N1CCN(C)CC1.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.[C-]#[N+]c1ccc2c(-c3ccnc(Nc4cc(NC(=O)C=C)c(N(C)CCN(C)C)cc4OC(F)(F)F)n3)cn(C)c2c1
• InChI: InChI=1S/C30H32F3N7O2.C29H29F3N8O2.C29H32F3N7O3.C28H28F3N7O2/c1-5-28(41)35-23-16-24(27(42-30(31,32)33)17-26(23)39(4)15-14-38(2)3)37-29-34-13-12-22(36-29)21-18-40(19-10-11-19)25-9-7-6-8-20(21)25;1-7-27(41)35-22-15-23(26(42-29(30,31)32)16-25(22)39(5)13-12-38(3)4)37-28-34-11-10-21(36-28)20-17-40(6)24-14-18(33-2)8-9-19(20)24;1-7-27(40)34-22-15-23(26(42-29(30,31)32)16-25(22)38(4)13-12-37(2)3)36-28-33-11-10-21(35-28)20-17-39(5)24-14-18(41-6)8-9-19(20)24;1-4-26(39)33-21-15-22(25(40-28(29,30)31)16-24(21)38-13-11-36(2)12-14-38)35-27-32-10-9-20(34-27)19-17-37(3)23-8-6-5-7-18(19)23/h5-9,12-13,16-19H,1,10-11,14-15H2,2-4H3,(H,35,41)(H,34,36,37);7-11,14-17H,1,12-13H2,3-6H3,(H,35,41)(H,34,36,37);7-11,14-17H,1,12-13H2,2-6H3,(H,34,40)(H,33,35,36);4-10,15-17H,1,11-14H2,2-3H3,(H,33,39)(H,32,34,35)
• InChIKey: BFJGPZBMPNLDIS-UHFFFAOYSA-N
• XLogP: 22.71
• TPSA: 363.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 39
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2293.41
LogP ≤ 5	22.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 157331752) is N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4cc(OC)ccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC(F)(F)F)cc1N1CCN(C)CC1.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.[C-]#[N+]c1ccc2c(-c3ccnc(Nc4cc(NC(=O)C=C)c(N(C)CCN(C)C)cc4OC(F)(F)F)n3)cn(C)c2c1.

What is the InChIKey of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]prop-2-enamide?

The InChIKey is BFJGPZBMPNLDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N7O2.C29H29F3N8O2.C29H32F3N7O3.C28H28F3N7O2/c1-5-28(41)35-23-16-24(27(42-30(31,32)33)17-26(23)39(4)15-14-38(2)3)37-29-34-13-12-22(36-29)21-18-40(19-10-11-19)25-9-7-6-8-20(21)25;1-7-27(41)35-22-15-23(26(42-29(30,31)32)16-25(22)39(5)13-12-38(3)4)37-28-34-11-10-21(36-28)20-17-40(6)24-14-18(33-2)8-9-19(20)24;1-7-27(40)34-22-15-23(26(42-29(30,31)32)16-25(22)38(4)13-12-37(2)3)36-28-33-11-10-21(35-28)20-17-39(5)24-14-18(41-6)8-9-19(20)24;1-4-26(39)33-21-15-22(25(40-28(29,30)31)16-24(21)38-13-11-36(2)12-14-38)35-27-32-10-9-20(34-27)19-17-37(3)23-8-6-5-7-18(19)23/h5-9,12-13,16-19H,1,10-11,14-15H2,2-4H3,(H,35,41)(H,34,36,37);7-11,14-17H,1,12-13H2,3-6H3,(H,35,41)(H,34,36,37);7-11,14-17H,1,12-13H2,2-6H3,(H,34,40)(H,33,35,36);4-10,15-17H,1,11-14H2,2-3H3,(H,33,39)(H,32,34,35).

What are the key properties of N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]prop-2-enamide?

N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 2293.41 g/mol, XLogP of 22.71, 39 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)-4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 157331752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).