1-(oxan-4-yl)-6-[[2-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C23H20F3N5O2 — CID 135912133

IUPAC1-(oxan-4-yl)-6-[[2-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2-c2cccc(C(F)(F)F)n2)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C23H20F3N5O2/c24-23(25,26)19-7-3-6-18(28-19)16-5-2-1-4-14(16)12-20-29-21-17(22(32)30-20)13-27-31(21)15-8-10-33-11-9-15/h1-7,13,15H,8-12H2,(H,29,30,32)
InChIKeyKMHOALJLTLFQSK-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.14
Rot. Bonds4

About 1-(oxan-4-yl)-6-[[2-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(oxan-4-yl)-6-[[2-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135912133) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is 1-(oxan-4-yl)-6-[[2-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(oxan-4-yl)-6-[[2-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135912133
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name1-(oxan-4-yl)-6-[[2-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2-c2cccc(C(F)(F)F)n2)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C23H20F3N5O2/c24-23(25,26)19-7-3-6-18(28-19)16-5-2-1-4-14(16)12-20-29-21-17(22(32)30-20)13-27-31(21)15-8-10-33-11-9-15/h1-7,13,15H,8-12H2,(H,29,30,32)
InChIKeyKMHOALJLTLFQSK-UHFFFAOYSA-N
XLogP4.14
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Osoresnontrine
CID 135908617
6-Benzyl-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135908600
trans-1-cyclopentyl-6-(4-methyl-1-((6-(trifluoromethyl)pyridin-3-yl)methyl)pyrrolidin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 135860092
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)-4-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136128521
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49870073
(5r,7s)-5-(4-Ethylphenyl)-N-[(5-Fluoropyridin-2-Yl)methyl]-7-(Trifluoromethyl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrimidine-3-Carboxamide
CID 135567081
(5R,7S)-N-[(4-fluorophenyl)methyl]-5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136234640
(5R,7S)-N-[(5-fluoro-2-pyridinyl)methyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136234646
(5R,7S)-7-(difluoromethyl)-N-[(4-fluorophenyl)methyl]-5-(5-methyl-2-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136234647
6-[(3R,4R)-3-fluoro-4-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 145990073
7-(difluoromethyl)-N-(1-methoxypropan-2-yl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2945149

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-6-[[2-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(oxan-4-yl)-6-[[2-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135912133) is 1-(oxan-4-yl)-6-[[2-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(oxan-4-yl)-6-[[2-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(oxan-4-yl)-6-[[2-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(Cc2ccccc2-c2cccc(C(F)(F)F)n2)nc2c1cnn2C1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-6-[[2-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KMHOALJLTLFQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c24-23(25,26)19-7-3-6-18(28-19)16-5-2-1-4-14(16)12-20-29-21-17(22(32)30-20)13-27-31(21)15-8-10-33-11-9-15/h1-7,13,15H,8-12H2,(H,29,30,32).
What are the key properties of 1-(oxan-4-yl)-6-[[2-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(oxan-4-yl)-6-[[2-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 455.44 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-6-[[2-[6-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135912133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).