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;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]butanamide

C56H66F6N14O3 — CID 157470424

About 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;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]butanamide

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;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]butanamide (PubChem CID 157470424) has the molecular formula C56H66F6N14O3 and a molecular weight of 1097.23 g/mol. Its IUPAC name is 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;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]butanamide.

Molecular Properties

• Compound Name: 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;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]butanamide
• PubChem CID: 157470424
• Molecular Formula: C56H66F6N14O3
• Molecular Weight: 1097.23 g/mol
• Exact Mass: 1096.53
• IUPAC Name: 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;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]butanamide
• SMILES: CCCC(=O)Nc1cc(Nc2nccc(-c3cn(CC(F)(F)F)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cn(CC(F)(F)F)c3ccccc23)n1
• InChI: InChI=1S/C30H36F3N7O2.C26H30F3N7O/c1-6-9-28(41)35-23-16-24(27(42-5)17-26(23)39(4)15-14-38(2)3)37-29-34-13-12-22(36-29)21-18-40(19-30(31,32)33)25-11-8-7-10-20(21)25;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/h7-8,10-13,16-18H,6,9,14-15,19H2,1-5H3,(H,35,41)(H,34,36,37);5-10,13-15H,11-12,16,30H2,1-4H3,(H,31,32,33)
• InChIKey: BUYVNGJQPLIUKL-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 172.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.23
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]butanamide?

The IUPAC name of 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;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]butanamide (CID 157470424) is 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;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]butanamide.

What is the SMILES notation for 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;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]butanamide?

The canonical SMILES for 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;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]butanamide is CCCC(=O)Nc1cc(Nc2nccc(-c3cn(CC(F)(F)F)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cn(CC(F)(F)F)c3ccccc23)n1.

What is the InChIKey of 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;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]butanamide?

The InChIKey is BUYVNGJQPLIUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N7O2.C26H30F3N7O/c1-6-9-28(41)35-23-16-24(27(42-5)17-26(23)39(4)15-14-38(2)3)37-29-34-13-12-22(36-29)21-18-40(19-30(31,32)33)25-11-8-7-10-20(21)25;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/h7-8,10-13,16-18H,6,9,14-15,19H2,1-5H3,(H,35,41)(H,34,36,37);5-10,13-15H,11-12,16,30H2,1-4H3,(H,31,32,33).

What are the key properties of 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;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]butanamide?

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;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]butanamide has a molecular weight of 1097.23 g/mol, XLogP of 11.14, 21 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]butanamide is sourced from PubChem (CID 157470424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).