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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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).