2-(2,2-difluoro-1,3-dihydroinden-5-yl)-4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C28H30F2N8O3 — CID 178087713

About 2-(2,2-difluoro-1,3-dihydroinden-5-yl)-4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-(2,2-difluoro-1,3-dihydroinden-5-yl)-4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 178087713) has the molecular formula C28H30F2N8O3 and a molecular weight of 564.60 g/mol. Its IUPAC name is 2-(2,2-difluoro-1,3-dihydroinden-5-yl)-4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-(2,2-difluoro-1,3-dihydroinden-5-yl)-4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 178087713
• Molecular Formula: C28H30F2N8O3
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.24
• IUPAC Name: 2-(2,2-difluoro-1,3-dihydroinden-5-yl)-4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• SMILES: CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(-c3ccc4c(c3)CC(F)(F)C4)nc2n1CC
• InChI: InChI=1S/C28H30F2N8O3/c1-4-20-22(35-8-10-36(11-9-35)25(40)21-23(39)16(3)31-15-32-21)26(41)38-27(37(20)5-2)33-24(34-38)17-6-7-18-13-28(29,30)14-19(18)12-17/h6-7,12,15,39H,4-5,8-11,13-14H2,1-3H3
• InChIKey: PUGYYSDSCOQIOJ-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 121.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1,3-dihydroinden-5-yl)-4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 2-(2,2-difluoro-1,3-dihydroinden-5-yl)-4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 178087713) is 2-(2,2-difluoro-1,3-dihydroinden-5-yl)-4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 2-(2,2-difluoro-1,3-dihydroinden-5-yl)-4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 2-(2,2-difluoro-1,3-dihydroinden-5-yl)-4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(-c3ccc4c(c3)CC(F)(F)C4)nc2n1CC.

What is the InChIKey of 2-(2,2-difluoro-1,3-dihydroinden-5-yl)-4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The InChIKey is PUGYYSDSCOQIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N8O3/c1-4-20-22(35-8-10-36(11-9-35)25(40)21-23(39)16(3)31-15-32-21)26(41)38-27(37(20)5-2)33-24(34-38)17-6-7-18-13-28(29,30)14-19(18)12-17/h6-7,12,15,39H,4-5,8-11,13-14H2,1-3H3.

What are the key properties of 2-(2,2-difluoro-1,3-dihydroinden-5-yl)-4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

2-(2,2-difluoro-1,3-dihydroinden-5-yl)-4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 564.60 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-difluoro-1,3-dihydroinden-5-yl)-4,5-diethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 178087713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).