N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-(trifluoromethoxy)benzene-1,2,4-triamine

C53H58F6N14O3 — CID 159137469

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-(trifluoromethoxy)benzene-1,2,4-triamine

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-(trifluoromethoxy)benzene-1,2,4-triamine (PubChem CID 159137469) has the molecular formula C53H58F6N14O3 and a molecular weight of 1053.13 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-(trifluoromethoxy)benzene-1,2,4-triamine.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-(trifluoromethoxy)benzene-1,2,4-triamine
• PubChem CID: 159137469
• Molecular Formula: C53H58F6N14O3
• Molecular Weight: 1053.13 g/mol
• Exact Mass: 1052.47
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-(trifluoromethoxy)benzene-1,2,4-triamine
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.CN(C)CCN(C)c1cc(OC(F)(F)F)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1N
• InChI: InChI=1S/C28H30F3N7O2.C25H28F3N7O/c1-6-26(39)33-21-15-22(25(40-28(29,30)31)16-24(21)37(4)14-13-36(2)3)35-27-32-12-11-20(34-27)19-17-38(5)23-10-8-7-9-18(19)23;1-33(2)11-12-34(3)22-14-23(36-25(26,27)28)20(13-18(22)29)32-24-30-10-9-19(31-24)17-15-35(4)21-8-6-5-7-16(17)21/h6-12,15-17H,1,13-14H2,2-5H3,(H,33,39)(H,32,34,35);5-10,13-15H,11-12,29H2,1-4H3,(H,30,31,32)
• InChIKey: KHRFPCZXCBMDCL-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 172.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.13
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-(trifluoromethoxy)benzene-1,2,4-triamine?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-(trifluoromethoxy)benzene-1,2,4-triamine (CID 159137469) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-(trifluoromethoxy)benzene-1,2,4-triamine.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-(trifluoromethoxy)benzene-1,2,4-triamine?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-(trifluoromethoxy)benzene-1,2,4-triamine is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC(F)(F)F)cc1N(C)CCN(C)C.CN(C)CCN(C)c1cc(OC(F)(F)F)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1N.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-(trifluoromethoxy)benzene-1,2,4-triamine?

The InChIKey is KHRFPCZXCBMDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O2.C25H28F3N7O/c1-6-26(39)33-21-15-22(25(40-28(29,30)31)16-24(21)37(4)14-13-36(2)3)35-27-32-12-11-20(34-27)19-17-38(5)23-10-8-7-9-18(19)23;1-33(2)11-12-34(3)22-14-23(36-25(26,27)28)20(13-18(22)29)32-24-30-10-9-19(31-24)17-15-35(4)21-8-6-5-7-16(17)21/h6-12,15-17H,1,13-14H2,2-5H3,(H,33,39)(H,32,34,35);5-10,13-15H,11-12,29H2,1-4H3,(H,30,31,32).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-(trifluoromethoxy)benzene-1,2,4-triamine?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-(trifluoromethoxy)benzene-1,2,4-triamine has a molecular weight of 1053.13 g/mol, XLogP of 10.26, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]prop-2-enamide;1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-(trifluoromethoxy)benzene-1,2,4-triamine is sourced from PubChem (CID 159137469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).