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

C23H20F3N5O2 — CID 135912134

IUPAC1-(oxan-4-yl)-6-[[2-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2-c2cc(C(F)(F)F)ccn2)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C23H20F3N5O2/c24-23(25,26)15-5-8-27-19(12-15)17-4-2-1-3-14(17)11-20-29-21-18(22(32)30-20)13-28-31(21)16-6-9-33-10-7-16/h1-5,8,12-13,16H,6-7,9-11H2,(H,29,30,32)
InChIKeyQQSYRJQTZOLTGH-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.14
Rot. Bonds4

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

1-(oxan-4-yl)-6-[[2-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135912134) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is 1-(oxan-4-yl)-6-[[2-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(oxan-4-yl)-6-[[2-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135912134
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name1-(oxan-4-yl)-6-[[2-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2-c2cc(C(F)(F)F)ccn2)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C23H20F3N5O2/c24-23(25,26)15-5-8-27-19(12-15)17-4-2-1-3-14(17)11-20-29-21-18(22(32)30-20)13-28-31(21)16-6-9-33-10-7-16/h1-5,8,12-13,16H,6-7,9-11H2,(H,29,30,32)
InChIKeyQQSYRJQTZOLTGH-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-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(oxan-4-yl)-6-[[2-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135912134) is 1-(oxan-4-yl)-6-[[2-[4-(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-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(oxan-4-yl)-6-[[2-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(Cc2ccccc2-c2cc(C(F)(F)F)ccn2)nc2c1cnn2C1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-6-[[2-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is QQSYRJQTZOLTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c24-23(25,26)15-5-8-27-19(12-15)17-4-2-1-3-14(17)11-20-29-21-18(22(32)30-20)13-28-31(21)16-6-9-33-10-7-16/h1-5,8,12-13,16H,6-7,9-11H2,(H,29,30,32).
What are the key properties of 1-(oxan-4-yl)-6-[[2-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(oxan-4-yl)-6-[[2-[4-(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-[4-(trifluoromethyl)-2-pyridinyl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135912134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).