5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C23H21F3N6O3 — CID 156863937

IUPAC5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNc1nc(-c2ccccc2)c(-c2cc(CO)nc(C(F)(F)F)c2)c2nn(C[C@H]3CCCO3)c(=O)n12
InChIInChI=1S/C23H21F3N6O3/c24-23(25,26)17-10-14(9-15(12-33)28-17)18-19(13-5-2-1-3-6-13)29-21(27)32-20(18)30-31(22(32)34)11-16-7-4-8-35-16/h1-3,5-6,9-10,16,33H,4,7-8,11-12H2,(H2,27,29)/t16-/m1/s1
InChIKeyGKBZJLIQFSPWFC-MRXNPFEDSA-N
MW486.45 g/mol
LogP2.89
Rot. Bonds5

About 5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863937) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is 5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863937
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC Name5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNc1nc(-c2ccccc2)c(-c2cc(CO)nc(C(F)(F)F)c2)c2nn(C[C@H]3CCCO3)c(=O)n12
InChIInChI=1S/C23H21F3N6O3/c24-23(25,26)17-10-14(9-15(12-33)28-17)18-19(13-5-2-1-3-6-13)29-21(27)32-20(18)30-31(22(32)34)11-16-7-4-8-35-16/h1-3,5-6,9-10,16,33H,4,7-8,11-12H2,(H2,27,29)/t16-/m1/s1
InChIKeyGKBZJLIQFSPWFC-MRXNPFEDSA-N
XLogP2.89
TPSA120.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

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Related Compounds

US20230271964, Example 2-34
CID 156863818
US20230271964, Example 2-37
CID 156863955
US20230271964, Example 2-31
CID 156863828
US20230271964, Example 2-28
CID 156863811
US20230271964, Example 2-29
CID 156863823
US20230271964, Example 2-16
CID 156863846
US20230271964, Example 2-27
CID 156863854
US20230271964, Example 2-35
CID 156863944
US20230271964, Example 2-32
CID 156863959
US20230271964, Example 2-17
CID 156863851
5-Amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863982
5-amino-2-[(5-fluoro-6-oxo-1H-pyridin-2-yl)methyl]-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864002

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863937) is 5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Nc1nc(-c2ccccc2)c(-c2cc(CO)nc(C(F)(F)F)c2)c2nn(C[C@H]3CCCO3)c(=O)n12.
What is the InChIKey of 5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is GKBZJLIQFSPWFC-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c24-23(25,26)17-10-14(9-15(12-33)28-17)18-19(13-5-2-1-3-6-13)29-21(27)32-20(18)30-31(22(32)34)11-16-7-4-8-35-16/h1-3,5-6,9-10,16,33H,4,7-8,11-12H2,(H2,27,29)/t16-/m1/s1.
What are the key properties of 5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 486.45 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).