5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one

C26H24F3N7O3 — CID 121456898

About 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one

5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121456898) has the molecular formula C26H24F3N7O3 and a molecular weight of 539.52 g/mol. Its IUPAC name is 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 121456898
• Molecular Formula: C26H24F3N7O3
• Molecular Weight: 539.52 g/mol
• Exact Mass: 539.19
• IUPAC Name: 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: O=C(C1CC1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(-c4ccnc(C(F)(F)F)n4)cc3)c2=O)CC1
• InChI: InChI=1S/C26H24F3N7O3/c27-26(28,29)24-30-10-7-20(33-24)16-3-5-18(6-4-16)36-21-19(13-32-36)23(38)35(15-31-21)14-25(39)8-11-34(12-9-25)22(37)17-1-2-17/h3-7,10,13,15,17,39H,1-2,8-9,11-12,14H2
• InChIKey: ZBDKMCQSRWHURE-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 119.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.52
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 121456898) is 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one is O=C(C1CC1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(-c4ccnc(C(F)(F)F)n4)cc3)c2=O)CC1.

What is the InChIKey of 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is ZBDKMCQSRWHURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O3/c27-26(28,29)24-30-10-7-20(33-24)16-3-5-18(6-4-16)36-21-19(13-32-36)23(38)35(15-31-21)14-25(39)8-11-34(12-9-25)22(37)17-1-2-17/h3-7,10,13,15,17,39H,1-2,8-9,11-12,14H2.

What are the key properties of 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 539.52 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121456898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).