6-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C17H18FN5O — CID 136822027

IUPAC6-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)[nH]c(CN3CCC[C@H]3c3cccc(F)c3)nc21
InChIInChI=1S/C17H18FN5O/c1-22-16-13(9-19-22)17(24)21-15(20-16)10-23-7-3-6-14(23)11-4-2-5-12(18)8-11/h2,4-5,8-9,14H,3,6-7,10H2,1H3,(H,20,21,24)/t14-/m0/s1
InChIKeyGXUIFHJZJFGMIT-AWEZNQCLSA-N
MW327.36 g/mol
LogP2.13
Rot. Bonds3

About 6-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136822027) has the molecular formula C17H18FN5O and a molecular weight of 327.36 g/mol. Its IUPAC name is 6-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136822027
Molecular FormulaC17H18FN5O
Molecular Weight327.36 g/mol
Exact Mass327.15
IUPAC Name6-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)[nH]c(CN3CCC[C@H]3c3cccc(F)c3)nc21
InChIInChI=1S/C17H18FN5O/c1-22-16-13(9-19-22)17(24)21-15(20-16)10-23-7-3-6-14(23)11-4-2-5-12(18)8-11/h2,4-5,8-9,14H,3,6-7,10H2,1H3,(H,20,21,24)/t14-/m0/s1
InChIKeyGXUIFHJZJFGMIT-AWEZNQCLSA-N
XLogP2.13
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-6-[[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136822036
6-[[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135965560
6-[[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136731448
1-methyl-6-[[(2R)-2-pyridin-2-ylpiperidin-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137048539
6-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 167904217
6-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136820821
1-methyl-6-[(3-phenylpyrrolidin-1-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135965609
6,7-dimethoxy-2-[[(2S)-2-phenylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 135951577
1-methyl-6-[[(2R)-2-(2-thiophen-2-ylethyl)piperidin-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137048562
1-methyl-6-[[3-(pyridine-2-carbonyl)piperidin-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136663726
6-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136829763
1-methyl-6-[(4-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137262542

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136822027) is 6-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cn1ncc2c(=O)[nH]c(CN3CCC[C@H]3c3cccc(F)c3)nc21.
What is the InChIKey of 6-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is GXUIFHJZJFGMIT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18FN5O/c1-22-16-13(9-19-22)17(24)21-15(20-16)10-23-7-3-6-14(23)11-4-2-5-12(18)8-11/h2,4-5,8-9,14H,3,6-7,10H2,1H3,(H,20,21,24)/t14-/m0/s1.
What are the key properties of 6-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 327.36 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136822027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).