5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluoro-3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one

C25H23F2N5O4 — CID 121436133

IUPAC5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluoro-3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1cc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)c5ccc(F)cc5)CC4)cnc32)ccc1F
InChIInChI=1S/C25H23F2N5O4/c1-36-21-12-18(6-7-20(21)27)32-22-19(13-29-32)24(34)31(15-28-22)14-25(35)8-10-30(11-9-25)23(33)16-2-4-17(26)5-3-16/h2-7,12-13,15,35H,8-11,14H2,1H3
InChIKeyXTUULQOJTGKADW-UHFFFAOYSA-N
MW495.49 g/mol
LogP2.54
Rot. Bonds5

About 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluoro-3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one

5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluoro-3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121436133) has the molecular formula C25H23F2N5O4 and a molecular weight of 495.49 g/mol. Its IUPAC name is 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluoro-3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluoro-3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID121436133
Molecular FormulaC25H23F2N5O4
Molecular Weight495.49 g/mol
Exact Mass495.17
IUPAC Name5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluoro-3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1cc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)c5ccc(F)cc5)CC4)cnc32)ccc1F
InChIInChI=1S/C25H23F2N5O4/c1-36-21-12-18(6-7-20(21)27)32-22-19(13-29-32)24(34)31(15-28-22)14-25(35)8-10-30(11-9-25)23(33)16-2-4-17(26)5-3-16/h2-7,12-13,15,35H,8-11,14H2,1H3
InChIKeyXTUULQOJTGKADW-UHFFFAOYSA-N
XLogP2.54
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluoro-3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluoro-3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 121436133) is 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluoro-3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluoro-3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluoro-3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one is COc1cc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)c5ccc(F)cc5)CC4)cnc32)ccc1F.
What is the InChIKey of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluoro-3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is XTUULQOJTGKADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O4/c1-36-21-12-18(6-7-20(21)27)32-22-19(13-29-32)24(34)31(15-28-22)14-25(35)8-10-30(11-9-25)23(33)16-2-4-17(26)5-3-16/h2-7,12-13,15,35H,8-11,14H2,1H3.
What are the key properties of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluoro-3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluoro-3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 495.49 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluoro-3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121436133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).