3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine

C131H140Cl4F17N33O13 — CID 159833015

About 3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine

3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine (PubChem CID 159833015) has the molecular formula C131H140Cl4F17N33O13 and a molecular weight of 2849.56 g/mol. Its IUPAC name is 3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: 3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine
• PubChem CID: 159833015
• Molecular Formula: C131H140Cl4F17N33O13
• Molecular Weight: 2849.56 g/mol
• Exact Mass: 2845.98
• IUPAC Name: 3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine
• SMILES: CNCCN(C)C.COc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(CC(F)(F)F)c3ccccc23)n1.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cn(CC(F)(F)F)c3ccccc23)n1.COc1cc(N(C)CCN(C)C)c(NC(=O)CCCl)cc1Nc1nccc(-c2cn(CC(F)(F)F)c3ccccc23)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(CC(F)(F)F)c3ccccc23)n1.FC(F)(F)Cn1cc(-c2ccnc(Cl)n2)c2ccccc21.O=C(Cl)CCCl
• InChI: InChI=1S/C29H33ClF3N7O2.C26H28F3N7O3.C26H30F3N7O.C21H15F4N5O3.C14H9ClF3N3.C7H7FN2O3.C5H14N2.C3H4Cl2O/c1-38(2)13-14-39(3)25-16-26(42-4)23(15-22(25)35-27(41)9-11-30)37-28-34-12-10-21(36-28)20-17-40(18-29(31,32)33)24-8-6-5-7-19(20)24;1-33(2)11-12-34(3)22-14-24(39-4)20(13-23(22)36(37)38)32-25-30-10-9-19(31-25)18-15-35(16-26(27,28)29)21-8-6-5-7-17(18)21;1-34(2)11-12-35(3)23-14-24(37-4)21(13-19(23)30)33-25-31-10-9-20(32-25)18-15-36(16-26(27,28)29)22-8-6-5-7-17(18)22;1-33-19-8-14(22)18(30(31)32)9-16(19)28-20-26-7-6-15(27-20)13-10-29(11-21(23,24)25)17-5-3-2-4-12(13)17;15-13-19-6-5-11(20-13)10-7-21(8-14(16,17)18)12-4-2-1-3-9(10)12;1-13-7-2-4(8)6(10(11)12)3-5(7)9;1-6-4-5-7(2)3;4-2-1-3(5)6/h5-8,10,12,15-17H,9,11,13-14,18H2,1-4H3,(H,35,41)(H,34,36,37);5-10,13-15H,11-12,16H2,1-4H3,(H,30,31,32);5-10,13-15H,11-12,16,30H2,1-4H3,(H,31,32,33);2-10H,11H2,1H3,(H,26,27,28);1-7H,8H2;2-3H,9H2,1H3;6H,4-5H2,1-3H3;1-2H2
• InChIKey: NNRVJAKIZFRSIG-UHFFFAOYSA-N
• XLogP: 28.54
• TPSA: 510.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 42
• Rotatable Bonds: 46
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2849.56
LogP ≤ 5	28.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine?

The IUPAC name of 3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine (CID 159833015) is 3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine.

What is the SMILES notation for 3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine?

The canonical SMILES for 3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine is CNCCN(C)C.COc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(CC(F)(F)F)c3ccccc23)n1.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cn(CC(F)(F)F)c3ccccc23)n1.COc1cc(N(C)CCN(C)C)c(NC(=O)CCCl)cc1Nc1nccc(-c2cn(CC(F)(F)F)c3ccccc23)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(CC(F)(F)F)c3ccccc23)n1.FC(F)(F)Cn1cc(-c2ccnc(Cl)n2)c2ccccc21.O=C(Cl)CCCl.

What is the InChIKey of 3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine?

The InChIKey is NNRVJAKIZFRSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF3N7O2.C26H28F3N7O3.C26H30F3N7O.C21H15F4N5O3.C14H9ClF3N3.C7H7FN2O3.C5H14N2.C3H4Cl2O/c1-38(2)13-14-39(3)25-16-26(42-4)23(15-22(25)35-27(41)9-11-30)37-28-34-12-10-21(36-28)20-17-40(18-29(31,32)33)24-8-6-5-7-19(20)24;1-33(2)11-12-34(3)22-14-24(39-4)20(13-23(22)36(37)38)32-25-30-10-9-19(31-25)18-15-35(16-26(27,28)29)21-8-6-5-7-17(18)21;1-34(2)11-12-35(3)23-14-24(37-4)21(13-19(23)30)33-25-31-10-9-20(32-25)18-15-36(16-26(27,28)29)22-8-6-5-7-17(18)22;1-33-19-8-14(22)18(30(31)32)9-16(19)28-20-26-7-6-15(27-20)13-10-29(11-21(23,24)25)17-5-3-2-4-12(13)17;15-13-19-6-5-11(20-13)10-7-21(8-14(16,17)18)12-4-2-1-3-9(10)12;1-13-7-2-4(8)6(10(11)12)3-5(7)9;1-6-4-5-7(2)3;4-2-1-3(5)6/h5-8,10,12,15-17H,9,11,13-14,18H2,1-4H3,(H,35,41)(H,34,36,37);5-10,13-15H,11-12,16H2,1-4H3,(H,30,31,32);5-10,13-15H,11-12,16,30H2,1-4H3,(H,31,32,33);2-10H,11H2,1H3,(H,26,27,28);1-7H,8H2;2-3H,9H2,1H3;6H,4-5H2,1-3H3;1-2H2.

What are the key properties of 3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine?

3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine has a molecular weight of 2849.56 g/mol, XLogP of 28.54, 46 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]propanamide;3-chloropropanoyl chloride;3-(2-chloropyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)indole;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 159833015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).