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

C18H21N5O2 — CID 136731448

IUPAC6-[[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc([C@@H]2CCCN2Cc2nc3c(cnn3C)c(=O)[nH]2)cc1
InChIInChI=1S/C18H21N5O2/c1-22-17-14(10-19-22)18(24)21-16(20-17)11-23-9-3-4-15(23)12-5-7-13(25-2)8-6-12/h5-8,10,15H,3-4,9,11H2,1-2H3,(H,20,21,24)/t15-/m0/s1
InChIKeyDIKYPWCGKDPAEU-HNNXBMFYSA-N
MW339.40 g/mol
LogP2.00
Rot. Bonds4

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

6-[[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136731448) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 6-[[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136731448
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name6-[[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc([C@@H]2CCCN2Cc2nc3c(cnn3C)c(=O)[nH]2)cc1
InChIInChI=1S/C18H21N5O2/c1-22-17-14(10-19-22)18(24)21-16(20-17)11-23-9-3-4-15(23)12-5-7-13(25-2)8-6-12/h5-8,10,15H,3-4,9,11H2,1-2H3,(H,20,21,24)/t15-/m0/s1
InChIKeyDIKYPWCGKDPAEU-HNNXBMFYSA-N
XLogP2.00
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135965560
1-methyl-6-[[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136822036
6-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136822027
1-methyl-6-[[(2R)-2-pyridin-2-ylpiperidin-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137048539
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
6-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136829763
6-[(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135965547
2-[[2-(4-methoxyphenyl)azepan-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135670638
6,7-dimethoxy-2-[[(2S)-2-phenylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 135951577
6-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 167904217
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-phenylpyrrolidin-1-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135965609

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136731448) is 6-[[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is COc1ccc([C@@H]2CCCN2Cc2nc3c(cnn3C)c(=O)[nH]2)cc1.
What is the InChIKey of 6-[[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is DIKYPWCGKDPAEU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-22-17-14(10-19-22)18(24)21-16(20-17)11-23-9-3-4-15(23)12-5-7-13(25-2)8-6-12/h5-8,10,15H,3-4,9,11H2,1-2H3,(H,20,21,24)/t15-/m0/s1.
What are the key properties of 6-[[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 339.40 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136731448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).