1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]-3-hydroxy-3-methylbutan-1-one

C24H31F3N6O2 — CID 169102766

About 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]-3-hydroxy-3-methylbutan-1-one

1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]-3-hydroxy-3-methylbutan-1-one (PubChem CID 169102766) has the molecular formula C24H31F3N6O2 and a molecular weight of 492.55 g/mol. Its IUPAC name is 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]-3-hydroxy-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]-3-hydroxy-3-methylbutan-1-one
• PubChem CID: 169102766
• Molecular Formula: C24H31F3N6O2
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.25
• IUPAC Name: 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]-3-hydroxy-3-methylbutan-1-one
• SMILES: CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CCC(N)CC4)n3)ccc21
• InChI: InChI=1S/C24H31F3N6O2/c1-23(2,35)12-20(34)33-10-9-14-11-17(7-8-19(14)33)31-22-29-13-18(24(25,26)27)21(32-22)30-16-5-3-15(28)4-6-16/h7-8,11,13,15-16,35H,3-6,9-10,12,28H2,1-2H3,(H2,29,30,31,32)
• InChIKey: POFRIXOEJZMCHH-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 116.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]-3-hydroxy-3-methylbutan-1-one?

The IUPAC name of 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]-3-hydroxy-3-methylbutan-1-one (CID 169102766) is 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]-3-hydroxy-3-methylbutan-1-one.

What is the SMILES notation for 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]-3-hydroxy-3-methylbutan-1-one?

The canonical SMILES for 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]-3-hydroxy-3-methylbutan-1-one is CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NC4CCC(N)CC4)n3)ccc21.

What is the InChIKey of 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]-3-hydroxy-3-methylbutan-1-one?

The InChIKey is POFRIXOEJZMCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6O2/c1-23(2,35)12-20(34)33-10-9-14-11-17(7-8-19(14)33)31-22-29-13-18(24(25,26)27)21(32-22)30-16-5-3-15(28)4-6-16/h7-8,11,13,15-16,35H,3-6,9-10,12,28H2,1-2H3,(H2,29,30,31,32).

What are the key properties of 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]-3-hydroxy-3-methylbutan-1-one?

1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]-3-hydroxy-3-methylbutan-1-one has a molecular weight of 492.55 g/mol, XLogP of 3.97, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]-3-hydroxy-3-methylbutan-1-one is sourced from PubChem (CID 169102766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).