(E)-N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;but-2-ynoic acid;(E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide

C72H70F8N16O8 — CID 167565815

IUPAC(E)-N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;but-2-ynoic acid;(E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCC#CC(=O)O.CN(C)CCN(C)c1cc(OC(F)(F)F)c(Nc2ncc(NC(=O)/C=C/c3ccc(F)cc3)c(-c3cn(C)c4ccccc34)n2)cc1N.CN(C)CCN(C)c1cc(OC(F)(F)F)c(Nc2ncc(NC(=O)/C=C/c3ccc(F)cc3)c(-c3cn(C)c4ccccc34)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C34H32F4N8O4.C34H34F4N8O2.C4H4O2/c1-43(2)15-16-44(3)28-18-30(50-34(36,37)38)25(17-29(28)46(48)49)41-33-39-19-26(40-31(47)14-11-21-9-12-22(35)13-10-21)32(42-33)24-20-45(4)27-8-6-5-7-23(24)27;1-44(2)15-16-45(3)29-18-30(48-34(36,37)38)26(17-25(29)39)42-33-40-19-27(41-31(47)14-11-21-9-12-22(35)13-10-21)32(43-33)24-20-46(4)28-8-6-5-7-23(24)28;1-2-3-4(5)6/h5-14,17-20H,15-16H2,1-4H3,(H,40,47)(H,39,41,42);5-14,17-20H,15-16,39H2,1-4H3,(H,41,47)(H,40,42,43);1H3,(H,5,6)/b2*14-11+;
InChIKeyFGMRBAPCXNSXIM-MOMFZVGZSA-N
MW1439.44 g/mol
LogP13.72
Rot. Bonds23

About (E)-N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;but-2-ynoic acid;(E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;but-2-ynoic acid;(E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 167565815) has the molecular formula C72H70F8N16O8 and a molecular weight of 1439.44 g/mol. Its IUPAC name is (E)-N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;but-2-ynoic acid;(E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;but-2-ynoic acid;(E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID167565815
Molecular FormulaC72H70F8N16O8
Molecular Weight1439.44 g/mol
Exact Mass1438.54
IUPAC Name(E)-N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;but-2-ynoic acid;(E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCC#CC(=O)O.CN(C)CCN(C)c1cc(OC(F)(F)F)c(Nc2ncc(NC(=O)/C=C/c3ccc(F)cc3)c(-c3cn(C)c4ccccc34)n2)cc1N.CN(C)CCN(C)c1cc(OC(F)(F)F)c(Nc2ncc(NC(=O)/C=C/c3ccc(F)cc3)c(-c3cn(C)c4ccccc34)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C34H32F4N8O4.C34H34F4N8O2.C4H4O2/c1-43(2)15-16-44(3)28-18-30(50-34(36,37)38)25(17-29(28)46(48)49)41-33-39-19-26(40-31(47)14-11-21-9-12-22(35)13-10-21)32(42-33)24-20-45(4)27-8-6-5-7-23(24)27;1-44(2)15-16-45(3)29-18-30(48-34(36,37)38)26(17-25(29)39)42-33-40-19-27(41-31(47)14-11-21-9-12-22(35)13-10-21)32(43-33)24-20-46(4)28-8-6-5-7-23(24)28;1-2-3-4(5)6/h5-14,17-20H,15-16H2,1-4H3,(H,40,47)(H,39,41,42);5-14,17-20H,15-16,39H2,1-4H3,(H,41,47)(H,40,42,43);1H3,(H,5,6)/b2*14-11+;
InChIKeyFGMRBAPCXNSXIM-MOMFZVGZSA-N
XLogP13.72
TPSA281.56 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001439.44
LogP ≤ 513.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;but-2-ynoic acid;(E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;but-2-ynoic acid;(E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;but-2-ynoic acid;(E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide (CID 167565815) is (E)-N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;but-2-ynoic acid;(E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;but-2-ynoic acid;(E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;but-2-ynoic acid;(E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide is CC#CC(=O)O.CN(C)CCN(C)c1cc(OC(F)(F)F)c(Nc2ncc(NC(=O)/C=C/c3ccc(F)cc3)c(-c3cn(C)c4ccccc34)n2)cc1N.CN(C)CCN(C)c1cc(OC(F)(F)F)c(Nc2ncc(NC(=O)/C=C/c3ccc(F)cc3)c(-c3cn(C)c4ccccc34)n2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;but-2-ynoic acid;(E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is FGMRBAPCXNSXIM-MOMFZVGZSA-N. The full InChI is InChI=1S/C34H32F4N8O4.C34H34F4N8O2.C4H4O2/c1-43(2)15-16-44(3)28-18-30(50-34(36,37)38)25(17-29(28)46(48)49)41-33-39-19-26(40-31(47)14-11-21-9-12-22(35)13-10-21)32(42-33)24-20-45(4)27-8-6-5-7-23(24)27;1-44(2)15-16-45(3)29-18-30(48-34(36,37)38)26(17-25(29)39)42-33-40-19-27(41-31(47)14-11-21-9-12-22(35)13-10-21)32(43-33)24-20-46(4)28-8-6-5-7-23(24)28;1-2-3-4(5)6/h5-14,17-20H,15-16H2,1-4H3,(H,40,47)(H,39,41,42);5-14,17-20H,15-16,39H2,1-4H3,(H,41,47)(H,40,42,43);1H3,(H,5,6)/b2*14-11+;.
What are the key properties of (E)-N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;but-2-ynoic acid;(E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;but-2-ynoic acid;(E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 1439.44 g/mol, XLogP of 13.72, 23 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;but-2-ynoic acid;(E)-N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 167565815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).