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

C17H16F3N5O2 — CID 135908626

IUPAC1-(oxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2cc(C(F)(F)F)ccn2)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C17H16F3N5O2/c18-17(19,20)10-1-4-21-11(7-10)8-14-23-15-13(16(26)24-14)9-22-25(15)12-2-5-27-6-3-12/h1,4,7,9,12H,2-3,5-6,8H2,(H,23,24,26)
InChIKeyXQKMCWNICLQPJZ-UHFFFAOYSA-N
MW379.34 g/mol
LogP2.48
Rot. Bonds3

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

1-(oxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135908626) has the molecular formula C17H16F3N5O2 and a molecular weight of 379.34 g/mol. Its IUPAC name is 1-(oxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(oxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135908626
Molecular FormulaC17H16F3N5O2
Molecular Weight379.34 g/mol
Exact Mass379.13
IUPAC Name1-(oxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2cc(C(F)(F)F)ccn2)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C17H16F3N5O2/c18-17(19,20)10-1-4-21-11(7-10)8-14-23-15-13(16(26)24-14)9-22-25(15)12-2-5-27-6-3-12/h1,4,7,9,12H,2-3,5-6,8H2,(H,23,24,26)
InChIKeyXQKMCWNICLQPJZ-UHFFFAOYSA-N
XLogP2.48
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 52.48
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-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(oxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135908626) is 1-(oxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(oxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(oxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(Cc2cc(C(F)(F)F)ccn2)nc2c1cnn2C1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is XQKMCWNICLQPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2/c18-17(19,20)10-1-4-21-11(7-10)8-14-23-15-13(16(26)24-14)9-22-25(15)12-2-5-27-6-3-12/h1,4,7,9,12H,2-3,5-6,8H2,(H,23,24,26).
What are the key properties of 1-(oxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(oxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 379.34 g/mol, XLogP of 2.48, 3 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-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135908626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).