(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-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;N,N',N'-trimethylethane-1,2-diamine

C68H65F9N16O8 — CID 167593637

IUPAC(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-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;N,N',N'-trimethylethane-1,2-diamine
SMILESCN(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-].CNCCN(C)C.Cn1cc(-c2nc(Nc3cc([N+](=O)[O-])c(F)cc3OC(F)(F)F)ncc2NC(=O)/C=C/c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C34H32F4N8O4.C29H19F5N6O4.C5H14N2/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;1-39-15-19(18-4-2-3-5-23(18)39)27-22(36-26(41)11-8-16-6-9-17(30)10-7-16)14-35-28(38-27)37-21-13-24(40(42)43)20(31)12-25(21)44-29(32,33)34;1-6-4-5-7(2)3/h5-14,17-20H,15-16H2,1-4H3,(H,40,47)(H,39,41,42);2-15H,1H3,(H,36,41)(H,35,37,38);6H,4-5H2,1-3H3/b14-11+;11-8+;
InChIKeyITBQBPIMHNVRKG-DKCDGFERSA-N
MW1405.35 g/mol
LogP13.86
Rot. Bonds23

About (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-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;N,N',N'-trimethylethane-1,2-diamine

(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-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;N,N',N'-trimethylethane-1,2-diamine (PubChem CID 167593637) has the molecular formula C68H65F9N16O8 and a molecular weight of 1405.35 g/mol. Its IUPAC name is (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-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;N,N',N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound Name(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-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;N,N',N'-trimethylethane-1,2-diamine
PubChem CID167593637
Molecular FormulaC68H65F9N16O8
Molecular Weight1405.35 g/mol
Exact Mass1404.50
IUPAC Name(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-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;N,N',N'-trimethylethane-1,2-diamine
SMILESCN(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-].CNCCN(C)C.Cn1cc(-c2nc(Nc3cc([N+](=O)[O-])c(F)cc3OC(F)(F)F)ncc2NC(=O)/C=C/c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C34H32F4N8O4.C29H19F5N6O4.C5H14N2/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;1-39-15-19(18-4-2-3-5-23(18)39)27-22(36-26(41)11-8-16-6-9-17(30)10-7-16)14-35-28(38-27)37-21-13-24(40(42)43)20(31)12-25(21)44-29(32,33)34;1-6-4-5-7(2)3/h5-14,17-20H,15-16H2,1-4H3,(H,40,47)(H,39,41,42);2-15H,1H3,(H,36,41)(H,35,37,38);6H,4-5H2,1-3H3/b14-11+;11-8+;
InChIKeyITBQBPIMHNVRKG-DKCDGFERSA-N
XLogP13.86
TPSA270.17 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001405.35
LogP ≤ 513.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (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-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;N,N',N'-trimethylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;N,N',N'-trimethylethane-1,2-diamine?
The IUPAC name of (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-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;N,N',N'-trimethylethane-1,2-diamine (CID 167593637) is (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-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;N,N',N'-trimethylethane-1,2-diamine.
What is the SMILES notation for (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-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;N,N',N'-trimethylethane-1,2-diamine?
The canonical SMILES for (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-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;N,N',N'-trimethylethane-1,2-diamine is 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-].CNCCN(C)C.Cn1cc(-c2nc(Nc3cc([N+](=O)[O-])c(F)cc3OC(F)(F)F)ncc2NC(=O)/C=C/c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of (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-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;N,N',N'-trimethylethane-1,2-diamine?
The InChIKey is ITBQBPIMHNVRKG-DKCDGFERSA-N. The full InChI is InChI=1S/C34H32F4N8O4.C29H19F5N6O4.C5H14N2/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;1-39-15-19(18-4-2-3-5-23(18)39)27-22(36-26(41)11-8-16-6-9-17(30)10-7-16)14-35-28(38-27)37-21-13-24(40(42)43)20(31)12-25(21)44-29(32,33)34;1-6-4-5-7(2)3/h5-14,17-20H,15-16H2,1-4H3,(H,40,47)(H,39,41,42);2-15H,1H3,(H,36,41)(H,35,37,38);6H,4-5H2,1-3H3/b14-11+;11-8+;.
What are the key properties of (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-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;N,N',N'-trimethylethane-1,2-diamine?
(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-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;N,N',N'-trimethylethane-1,2-diamine has a molecular weight of 1405.35 g/mol, XLogP of 13.86, 23 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (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-[4-fluoro-5-nitro-2-(trifluoromethoxy)anilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-3-(4-fluorophenyl)prop-2-enamide;N,N',N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 167593637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).