N-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-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;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide

C119H127F12N28O10P — CID 159985926

About N-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-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;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;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-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-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;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 159985926) has the molecular formula C119H127F12N28O10P and a molecular weight of 2368.46 g/mol. Its IUPAC name is N-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-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;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-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;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide
• PubChem CID: 159985926
• Molecular Formula: C119H127F12N28O10P
• Molecular Weight: 2368.46 g/mol
• Exact Mass: 2366.98
• IUPAC Name: N-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-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;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Cc1cc(Nc2nccc(-c3cn(C)c4cc(P(C)(C)=O)ccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C(C)=O)c4ccccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.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/C31H36F3N6O3P.C30H32F3N7O2.C29H29F3N8O2.C29H30F3N7O3/c1-8-21(41)15-20-16-26(29(43-31(32,33)34)18-27(20)39(4)14-13-38(2)3)37-30-35-12-11-25(36-30)24-19-40(5)28-17-22(44(6,7)42)9-10-23(24)28;1-5-28(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;1-6-27(41)34-22-15-23(26(42-29(30,31)32)16-25(22)38(5)14-13-37(3)4)36-28-33-12-11-21(35-28)20-17-39(18(2)40)24-10-8-7-9-19(20)24/h8-12,16-19H,1,13-15H2,2-7H3,(H,35,36,37);5-9,12-13,16-19H,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);6-12,15-17H,1,13-14H2,2-5H3,(H,34,41)(H,33,35,36)
• InChIKey: OGIIDTRBTQJUOX-UHFFFAOYSA-N
• XLogP: 23.49
• TPSA: 376.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 34
• Rotatable Bonds: 43
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2368.46
LogP ≤ 5	23.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-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;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 159985926) is N-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-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;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-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;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide is C=CC(=O)Cc1cc(Nc2nccc(-c3cn(C)c4cc(P(C)(C)=O)ccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C(C)=O)c4ccccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.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-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-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;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide?

The InChIKey is OGIIDTRBTQJUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N6O3P.C30H32F3N7O2.C29H29F3N8O2.C29H30F3N7O3/c1-8-21(41)15-20-16-26(29(43-31(32,33)34)18-27(20)39(4)14-13-38(2)3)37-30-35-12-11-25(36-30)24-19-40(5)28-17-22(44(6,7)42)9-10-23(24)28;1-5-28(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;1-6-27(41)34-22-15-23(26(42-29(30,31)32)16-25(22)38(5)14-13-37(3)4)36-28-33-12-11-21(35-28)20-17-39(18(2)40)24-10-8-7-9-19(20)24/h8-12,16-19H,1,13-15H2,2-7H3,(H,35,36,37);5-9,12-13,16-19H,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);6-12,15-17H,1,13-14H2,2-5H3,(H,34,41)(H,33,35,36).

What are the key properties of N-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-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;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;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-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-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;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 2368.46 g/mol, XLogP of 23.49, 43 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(1-acetylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-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;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-dimethylphosphoryl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]but-3-en-2-one;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-isocyano-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 159985926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).