5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-fluoro-3-(3-methoxy-3-methylpyrrolidin-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one

C27H33FN6O4 — CID 121436370

About 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-fluoro-3-(3-methoxy-3-methylpyrrolidin-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one

5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-fluoro-3-(3-methoxy-3-methylpyrrolidin-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121436370) has the molecular formula C27H33FN6O4 and a molecular weight of 524.60 g/mol. Its IUPAC name is 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-fluoro-3-(3-methoxy-3-methylpyrrolidin-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-fluoro-3-(3-methoxy-3-methylpyrrolidin-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 121436370
• Molecular Formula: C27H33FN6O4
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.25
• IUPAC Name: 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-fluoro-3-(3-methoxy-3-methylpyrrolidin-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: COC1(C)CCN(c2cc(-n3ncc4c(=O)n(CC5(O)CCN(C(=O)C6CC6)CC5)cnc43)ccc2F)C1
• InChI: InChI=1S/C27H33FN6O4/c1-26(38-2)7-10-32(15-26)22-13-19(5-6-21(22)28)34-23-20(14-30-34)25(36)33(17-29-23)16-27(37)8-11-31(12-9-27)24(35)18-3-4-18/h5-6,13-14,17-18,37H,3-4,7-12,15-16H2,1-2H3
• InChIKey: SMLDHSCWRDKGKU-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 105.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	2.10
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-fluoro-3-(3-methoxy-3-methylpyrrolidin-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-fluoro-3-(3-methoxy-3-methylpyrrolidin-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 121436370) is 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-fluoro-3-(3-methoxy-3-methylpyrrolidin-1-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-fluoro-3-(3-methoxy-3-methylpyrrolidin-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-fluoro-3-(3-methoxy-3-methylpyrrolidin-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is COC1(C)CCN(c2cc(-n3ncc4c(=O)n(CC5(O)CCN(C(=O)C6CC6)CC5)cnc43)ccc2F)C1.

What is the InChIKey of 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-fluoro-3-(3-methoxy-3-methylpyrrolidin-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is SMLDHSCWRDKGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O4/c1-26(38-2)7-10-32(15-26)22-13-19(5-6-21(22)28)34-23-20(14-30-34)25(36)33(17-29-23)16-27(37)8-11-31(12-9-27)24(35)18-3-4-18/h5-6,13-14,17-18,37H,3-4,7-12,15-16H2,1-2H3.

What are the key properties of 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-fluoro-3-(3-methoxy-3-methylpyrrolidin-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?

5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-fluoro-3-(3-methoxy-3-methylpyrrolidin-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 524.60 g/mol, XLogP of 2.10, 6 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-fluoro-3-(3-methoxy-3-methylpyrrolidin-1-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121436370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).