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

C27H26FN5O4 — CID 121435629

IUPAC5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(1-hydroxycyclopropyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(c1ccc(F)cc1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(C4(O)CC4)cc3)c2=O)CC1
InChIInChI=1S/C27H26FN5O4/c28-20-5-1-18(2-6-20)24(34)31-13-11-26(36,12-14-31)16-32-17-29-23-22(25(32)35)15-30-33(23)21-7-3-19(4-8-21)27(37)9-10-27/h1-8,15,17,36-37H,9-14,16H2
InChIKeyYTFHIOFSPYZTKT-UHFFFAOYSA-N
MW503.53 g/mol
LogP2.37
Rot. Bonds5

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

5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(1-hydroxycyclopropyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121435629) has the molecular formula C27H26FN5O4 and a molecular weight of 503.53 g/mol. Its IUPAC name is 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(1-hydroxycyclopropyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(1-hydroxycyclopropyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID121435629
Molecular FormulaC27H26FN5O4
Molecular Weight503.53 g/mol
Exact Mass503.20
IUPAC Name5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(1-hydroxycyclopropyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(c1ccc(F)cc1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(C4(O)CC4)cc3)c2=O)CC1
InChIInChI=1S/C27H26FN5O4/c28-20-5-1-18(2-6-20)24(34)31-13-11-26(36,12-14-31)16-32-17-29-23-22(25(32)35)15-30-33(23)21-7-3-19(4-8-21)27(37)9-10-27/h1-8,15,17,36-37H,9-14,16H2
InChIKeyYTFHIOFSPYZTKT-UHFFFAOYSA-N
XLogP2.37
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Methyl 3-fluoro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
CID 162667031
Methyl 4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
CID 162668878
US11807646, Example 176
CID 139370451
1-(4-Fluorophenyl)-5-[[4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 162643043
Methyl 3-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
CID 162646990
Methyl 2-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
CID 162648069
5-[(1-Benzyl-4-hydroxypiperidin-4-yl)methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 162660674
3-Chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoic acid
CID 162677224
N-[4-[1-(2-fluorobenzoyl)-4-hydroxypiperidin-4-yl]phenyl]-1-pyridazin-3-ylazetidine-3-carboxamide
CID 89897710
1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]piperidin-4-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-one
CID 121435626
5-((1-(cyclopropane carbonyl)-4-hydroxypiperidin-4-yl)methyl)-1-(3'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 121435655
4-[5-[[1-(4-Fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-2-methylbenzoic acid
CID 121435664

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(1-hydroxycyclopropyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(1-hydroxycyclopropyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 121435629) is 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(1-hydroxycyclopropyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(1-hydroxycyclopropyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(1-hydroxycyclopropyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is O=C(c1ccc(F)cc1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(C4(O)CC4)cc3)c2=O)CC1.
What is the InChIKey of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(1-hydroxycyclopropyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is YTFHIOFSPYZTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4/c28-20-5-1-18(2-6-20)24(34)31-13-11-26(36,12-14-31)16-32-17-29-23-22(25(32)35)15-30-33(23)21-7-3-19(4-8-21)27(37)9-10-27/h1-8,15,17,36-37H,9-14,16H2.
What are the key properties of 5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(1-hydroxycyclopropyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(1-hydroxycyclopropyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 503.53 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 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-(1-hydroxycyclopropyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121435629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).