6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H19FN4O3 — CID 135908583

IUPAC6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)cc1F
InChIInChI=1S/C18H19FN4O3/c1-25-15-3-2-11(8-14(15)19)9-16-21-17-13(18(24)22-16)10-20-23(17)12-4-6-26-7-5-12/h2-3,8,10,12H,4-7,9H2,1H3,(H,21,22,24)
InChIKeyBPDAJXSKWUPPHC-UHFFFAOYSA-N
MW358.37 g/mol
LogP2.21
Rot. Bonds4

About 6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135908583) has the molecular formula C18H19FN4O3 and a molecular weight of 358.37 g/mol. Its IUPAC name is 6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135908583
Molecular FormulaC18H19FN4O3
Molecular Weight358.37 g/mol
Exact Mass358.14
IUPAC Name6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)cc1F
InChIInChI=1S/C18H19FN4O3/c1-25-15-3-2-11(8-14(15)19)9-16-21-17-13(18(24)22-16)10-20-23(17)12-4-6-26-7-5-12/h2-3,8,10,12H,4-7,9H2,1H3,(H,21,22,24)
InChIKeyBPDAJXSKWUPPHC-UHFFFAOYSA-N
XLogP2.21
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-Cyclopentyl-6-[(1r)-1-(3-Phenoxyazetidin-1-Yl)ethyl]-1,5-Dihydro-4h-Pyrazolo[3,4-D]pyrimidin-4-One
CID 135566743
(5S,7R)-5-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136252896
5,7-Difluoro-2-propan-2-yl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-14-one
CID 155520832
US10364238, Example 59
CID 121365158
3-Methyl-6-(2-propoxy-phenyl)-1-(2,2,2-trifluoro-ethyl)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 135419318
1,5-Dihydro-6-[(1R)-1-(3-phenoxy-1-azetidinyl)ethyl]-1-(tetrahydro-2H-pyran-4-yl)-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135873861
2-fluoro-5-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxybenzonitrile
CID 135873891
6-[(3S,4S)-1-(4-methoxybenzyl)-4-methylpyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135886496
N-[1-Ethyl-1-(4-methoxyphenyl)propyl]-7,7-dimethyl-5-phenyl-4,5,6,7-Tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059349
N-{1-[4-(Benzyloxy)phenyl]-1-ethylpropyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059351
1-cyclopentyl-6-[(1S)-1-(3-phenoxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136236309
2-fluoro-4-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxybenzonitrile
CID 136236312

Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135908583) is 6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is COc1ccc(Cc2nc3c(cnn3C3CCOCC3)c(=O)[nH]2)cc1F.
What is the InChIKey of 6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BPDAJXSKWUPPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O3/c1-25-15-3-2-11(8-14(15)19)9-16-21-17-13(18(24)22-16)10-20-23(17)12-4-6-26-7-5-12/h2-3,8,10,12H,4-7,9H2,1H3,(H,21,22,24).
What are the key properties of 6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 358.37 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluoro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135908583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).