5-[[1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one

C24H22ClF2N5O2 — CID 162646966

IUPAC5-[[1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C24H22ClF2N5O2/c25-21-11-18(27)2-1-16(21)13-30-9-7-24(34,8-10-30)14-31-15-28-22-20(23(31)33)12-29-32(22)19-5-3-17(26)4-6-19/h1-6,11-12,15,34H,7-10,13-14H2
InChIKeyNENZYLXWRRYHCQ-UHFFFAOYSA-N
MW485.92 g/mol
LogP3.54
Rot. Bonds5

About 5-[[1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one

5-[[1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 162646966) has the molecular formula C24H22ClF2N5O2 and a molecular weight of 485.92 g/mol. Its IUPAC name is 5-[[1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID162646966
Molecular FormulaC24H22ClF2N5O2
Molecular Weight485.92 g/mol
Exact Mass485.14
IUPAC Name5-[[1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C24H22ClF2N5O2/c25-21-11-18(27)2-1-16(21)13-30-9-7-24(34,8-10-30)14-31-15-28-22-20(23(31)33)12-29-32(22)19-5-3-17(26)4-6-19/h1-6,11-12,15,34H,7-10,13-14H2
InChIKeyNENZYLXWRRYHCQ-UHFFFAOYSA-N
XLogP3.54
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.92
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(S)-5-((1-(4,4-difluoro-3-(3-fluoro-1H-pyrazol-1-yl)butanoyl)-4-hydroxypiperidin-4-yl)methyl)-1-(4-fluorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 121457027
5-amino-N-(2-((2,6-dichloro-N-ethylbenzamido)methyl)-3,3,3-trifluoro-2-hydroxypropyl)-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 44569945
5-(3-Chlorophenyl)-6-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
CID 2274955
5-(4-Chlorophenyl)-6-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
CID 2275223
5-amino-N-(2-((2-chloro-N-ethylbenzamido)methyl)-3,3,3-trifluoro-2-hydroxypropyl)-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 24961687
5-amino-N-[2-[[(3-chlorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 24961689
5-amino-N-[2-[[(2-chloro-3-fluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 24961690
5-amino-N-[2-[[(4-chlorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 24962051
5-amino-N-[2-[[(2-chloro-4-fluorobenzoyl)-ethylamino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 24962055
5-Amino-N-[(2s)-2-({[(2,6-Dichlorophenyl)carbonyl](Ethyl)amino}methyl)-3,3,3-Trifluoro-2-Hydroxypropyl]-1-(4-Fluorophenyl)-1h-Pyrazole-4-Carboxamide
CID 25058139
1-(4-Fluoro-phenyl)-5-{2-[4-(2-fluoro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 650213
5-(4-Fluoro-benzyl)-1-(4-fluoro-phenyl)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 1088449

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[[1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 162646966) is 5-[[1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cnn(-c3ccc(F)cc3)c2ncn1CC1(O)CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 5-[[1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is NENZYLXWRRYHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N5O2/c25-21-11-18(27)2-1-16(21)13-30-9-7-24(34,8-10-30)14-31-15-28-22-20(23(31)33)12-29-32(22)19-5-3-17(26)4-6-19/h1-6,11-12,15,34H,7-10,13-14H2.
What are the key properties of 5-[[1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-[[1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 485.92 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 162646966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).