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

C25H24FN5O4 — CID 121435909

IUPAC5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1cccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)c5ccc(F)cc5)CC4)cnc32)c1
InChIInChI=1S/C25H24FN5O4/c1-35-20-4-2-3-19(13-20)31-22-21(14-28-31)24(33)30(16-27-22)15-25(34)9-11-29(12-10-25)23(32)17-5-7-18(26)8-6-17/h2-8,13-14,16,34H,9-12,15H2,1H3
InChIKeyVQSYIBDWEWKAQE-UHFFFAOYSA-N
MW477.50 g/mol
LogP2.40
Rot. Bonds5

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

5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121435909) has the molecular formula C25H24FN5O4 and a molecular weight of 477.50 g/mol. Its IUPAC name is 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID121435909
Molecular FormulaC25H24FN5O4
Molecular Weight477.50 g/mol
Exact Mass477.18
IUPAC Name5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1cccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)c5ccc(F)cc5)CC4)cnc32)c1
InChIInChI=1S/C25H24FN5O4/c1-35-20-4-2-3-19(13-20)31-22-21(14-28-31)24(33)30(16-27-22)15-25(34)9-11-29(12-10-25)23(32)17-5-7-18(26)8-6-17/h2-8,13-14,16,34H,9-12,15H2,1H3
InChIKeyVQSYIBDWEWKAQE-UHFFFAOYSA-N
XLogP2.40
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 52.40
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-(3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 121435909) is 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(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-(3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one is COc1cccc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)c5ccc(F)cc5)CC4)cnc32)c1.
What is the InChIKey of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is VQSYIBDWEWKAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O4/c1-35-20-4-2-3-19(13-20)31-22-21(14-28-31)24(33)30(16-27-22)15-25(34)9-11-29(12-10-25)23(32)17-5-7-18(26)8-6-17/h2-8,13-14,16,34H,9-12,15H2,1H3.
What are the key properties of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 477.50 g/mol, XLogP of 2.40, 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-(3-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121435909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).