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

C22H26FN5O2 — CID 135886483

IUPAC6-[(3S,4S)-1-[(3-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@@H]1CN(Cc2cccc(F)c2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIInChI=1S/C22H26FN5O2/c1-14-11-27(12-15-3-2-4-16(23)9-15)13-19(14)20-25-21-18(22(29)26-20)10-24-28(21)17-5-7-30-8-6-17/h2-4,9-10,14,17,19H,5-8,11-13H2,1H3,(H,25,26,29)/t14-,19-/m1/s1
InChIKeyJPRBQBBNWFDFSU-AUUYWEPGSA-N
MW411.48 g/mol
LogP2.85
Rot. Bonds4

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

6-[(3S,4S)-1-[(3-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135886483) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 6-[(3S,4S)-1-[(3-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3S,4S)-1-[(3-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135886483
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name6-[(3S,4S)-1-[(3-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@@H]1CN(Cc2cccc(F)c2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIInChI=1S/C22H26FN5O2/c1-14-11-27(12-15-3-2-4-16(23)9-15)13-19(14)20-25-21-18(22(29)26-20)10-24-28(21)17-5-7-30-8-6-17/h2-4,9-10,14,17,19H,5-8,11-13H2,1H3,(H,25,26,29)/t14-,19-/m1/s1
InChIKeyJPRBQBBNWFDFSU-AUUYWEPGSA-N
XLogP2.85
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-Benzyl-1-cyclopentyl-1,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
CID 135566500
6-[(3s,4s)-1-Benzyl-4-Methylpyrrolidin-3-Yl]-1-(1-Methylethyl)-1,5-Dihydro-4h-Pyrazolo[3,4-D]pyrimidin-4-One
CID 135566501
6-[(3S,4S)-1-(4-fluorobenzyl)-4-methylpyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135886489
6-Benzyl-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135908600
5-phenyl-N-(tetrahydro-2-furanylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2975935
trans-1-cyclopentyl-6-(4-methyl-1-(3-methylbenzyl)pyrrolidin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 135860086
1-cyclopentyl-6-[(1R)-1-(3-phenylpyrrolidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135873914
trans-6-(1-benzyl-4-methylpyrrolidin-3-yl)-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 135875901
PDE-9 inhibitor
CID 135886459
6-{(3S,4S)-4-methyl-1-[(6-methylpyridin-3-yl)methyl]pyrrolidin-3-yl}-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135886467
6-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135886491
6-[(3S,4S)-1-(2-fluorobenzyl)-4-methylpyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135886495

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-1-[(3-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3S,4S)-1-[(3-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135886483) is 6-[(3S,4S)-1-[(3-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3S,4S)-1-[(3-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3S,4S)-1-[(3-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is C[C@@H]1CN(Cc2cccc(F)c2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1.
What is the InChIKey of 6-[(3S,4S)-1-[(3-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is JPRBQBBNWFDFSU-AUUYWEPGSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-14-11-27(12-15-3-2-4-16(23)9-15)13-19(14)20-25-21-18(22(29)26-20)10-24-28(21)17-5-7-30-8-6-17/h2-4,9-10,14,17,19H,5-8,11-13H2,1H3,(H,25,26,29)/t14-,19-/m1/s1.
What are the key properties of 6-[(3S,4S)-1-[(3-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(3S,4S)-1-[(3-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 411.48 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-1-[(3-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135886483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).