6-methyl-1-[(S)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C20H18F6N4O — CID 137106464

About 6-methyl-1-[(S)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-methyl-1-[(S)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137106464) has the molecular formula C20H18F6N4O and a molecular weight of 444.38 g/mol. Its IUPAC name is 6-methyl-1-[(S)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-methyl-1-[(S)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 137106464
• Molecular Formula: C20H18F6N4O
• Molecular Weight: 444.38 g/mol
• Exact Mass: 444.14
• IUPAC Name: 6-methyl-1-[(S)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: Cc1nc2c(c(CC(F)(F)F)nn2[C@H](c2ccc(C(F)(F)F)cc2)C2(C)CC2)c(=O)[nH]1
• InChI: InChI=1S/C20H18F6N4O/c1-10-27-16-14(17(31)28-10)13(9-19(21,22)23)29-30(16)15(18(2)7-8-18)11-3-5-12(6-4-11)20(24,25)26/h3-6,15H,7-9H2,1-2H3,(H,27,28,31)/t15-/m1/s1
• InChIKey: KCEZELJGDKCTLE-OAHLLOKOSA-N
• XLogP: 4.94
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.38
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[(S)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 6-methyl-1-[(S)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137106464) is 6-methyl-1-[(S)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 6-methyl-1-[(S)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 6-methyl-1-[(S)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(CC(F)(F)F)nn2[C@H](c2ccc(C(F)(F)F)cc2)C2(C)CC2)c(=O)[nH]1.

What is the InChIKey of 6-methyl-1-[(S)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is KCEZELJGDKCTLE-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H18F6N4O/c1-10-27-16-14(17(31)28-10)13(9-19(21,22)23)29-30(16)15(18(2)7-8-18)11-3-5-12(6-4-11)20(24,25)26/h3-6,15H,7-9H2,1-2H3,(H,27,28,31)/t15-/m1/s1.

What are the key properties of 6-methyl-1-[(S)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

6-methyl-1-[(S)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 444.38 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-1-[(S)-(1-methylcyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137106464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).