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

C27H25F2N5O3 — CID 121435967

IUPAC5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3,5-difluorophenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(C1CC1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(-c4cc(F)cc(F)c4)cc3)c2=O)CC1
InChIInChI=1S/C27H25F2N5O3/c28-20-11-19(12-21(29)13-20)17-3-5-22(6-4-17)34-24-23(14-31-34)26(36)33(16-30-24)15-27(37)7-9-32(10-8-27)25(35)18-1-2-18/h3-6,11-14,16,18,37H,1-2,7-10,15H2
InChIKeyMFLLQBXWFLYYEB-UHFFFAOYSA-N
MW505.53 g/mol
LogP3.29
Rot. Bonds5

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

5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3,5-difluorophenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121435967) has the molecular formula C27H25F2N5O3 and a molecular weight of 505.53 g/mol. Its IUPAC name is 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3,5-difluorophenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3,5-difluorophenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID121435967
Molecular FormulaC27H25F2N5O3
Molecular Weight505.53 g/mol
Exact Mass505.19
IUPAC Name5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3,5-difluorophenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(C1CC1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(-c4cc(F)cc(F)c4)cc3)c2=O)CC1
InChIInChI=1S/C27H25F2N5O3/c28-20-11-19(12-21(29)13-20)17-3-5-22(6-4-17)34-24-23(14-31-34)26(36)33(16-30-24)15-27(37)7-9-32(10-8-27)25(35)18-1-2-18/h3-6,11-14,16,18,37H,1-2,7-10,15H2
InChIKeyMFLLQBXWFLYYEB-UHFFFAOYSA-N
XLogP3.29
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(4-chlorophenyl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436787
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(2,4-difluorophenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436567
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(1-methylpyrazol-4-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121435763
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3-pyrrolidin-1-ylphenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121457085
1-(4-fluorophenyl)-5-[[4-hydroxy-1-[(3R)-pyrrolidine-3-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436765
1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 146222145
3-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-N,N-dimethylbenzamide
CID 121435761
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3-methyl-1,2-benzoxazol-5-yl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436401
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121456898
1-[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436316
1-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-3-phenylurea
CID 121436042
1-(3-bromophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436433

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3,5-difluorophenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3,5-difluorophenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 121435967) is 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3,5-difluorophenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3,5-difluorophenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3,5-difluorophenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is O=C(C1CC1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(-c4cc(F)cc(F)c4)cc3)c2=O)CC1.
What is the InChIKey of 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3,5-difluorophenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is MFLLQBXWFLYYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O3/c28-20-11-19(12-21(29)13-20)17-3-5-22(6-4-17)34-24-23(14-31-34)26(36)33(16-30-24)15-27(37)7-9-32(10-8-27)25(35)18-1-2-18/h3-6,11-14,16,18,37H,1-2,7-10,15H2.
What are the key properties of 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3,5-difluorophenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one?
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3,5-difluorophenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 505.53 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(3,5-difluorophenyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121435967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).