2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine

C25H29F3N8O — CID 118861330

About 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine

2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine (PubChem CID 118861330) has the molecular formula C25H29F3N8O and a molecular weight of 514.56 g/mol. Its IUPAC name is 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine.

Molecular Properties

• Compound Name: 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine
• PubChem CID: 118861330
• Molecular Formula: C25H29F3N8O
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.24
• IUPAC Name: 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine
• SMILES: CN(C)CCN(C)c1nc(OCC(F)(F)F)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1N
• InChI: InChI=1S/C25H29F3N8O/c1-34(2)11-12-35(3)22-18(29)13-20(23(33-22)37-15-25(26,27)28)32-24-30-10-9-19(31-24)17-14-36(4)21-8-6-5-7-16(17)21/h5-10,13-14H,11-12,15,29H2,1-4H3,(H,30,31,32)
• InChIKey: LRYNDHSAJDHLRC-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 97.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine?

The IUPAC name of 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine (CID 118861330) is 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine.

What is the SMILES notation for 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine?

The canonical SMILES for 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine is CN(C)CCN(C)c1nc(OCC(F)(F)F)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1N.

What is the InChIKey of 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine?

The InChIKey is LRYNDHSAJDHLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N8O/c1-34(2)11-12-35(3)22-18(29)13-20(23(33-22)37-15-25(26,27)28)32-24-30-10-9-19(31-24)17-14-36(4)21-8-6-5-7-16(17)21/h5-10,13-14H,11-12,15,29H2,1-4H3,(H,30,31,32).

What are the key properties of 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine?

2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine has a molecular weight of 514.56 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2,3,5-triamine is sourced from PubChem (CID 118861330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).