5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-pyridin-4-yl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C20H18F3N7O — CID 156864017

IUPAC5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-pyridin-4-yl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccncc3)nc(N)n3c(=O)n(CCC(F)(F)F)nc23)cc(C)n1
InChIInChI=1S/C20H18F3N7O/c1-11-9-14(10-12(2)26-11)15-16(13-3-6-25-7-4-13)27-18(24)30-17(15)28-29(19(30)31)8-5-20(21,22)23/h3-4,6-7,9-10H,5,8H2,1-2H3,(H2,24,27)
InChIKeyNHXRIGLMPZJLPM-UHFFFAOYSA-N
MW429.41 g/mol
LogP3.17
Rot. Bonds4

About 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-pyridin-4-yl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-pyridin-4-yl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156864017) has the molecular formula C20H18F3N7O and a molecular weight of 429.41 g/mol. Its IUPAC name is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-pyridin-4-yl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-pyridin-4-yl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156864017
Molecular FormulaC20H18F3N7O
Molecular Weight429.41 g/mol
Exact Mass429.15
IUPAC Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-pyridin-4-yl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccncc3)nc(N)n3c(=O)n(CCC(F)(F)F)nc23)cc(C)n1
InChIInChI=1S/C20H18F3N7O/c1-11-9-14(10-12(2)26-11)15-16(13-3-6-25-7-4-13)27-18(24)30-17(15)28-29(19(30)31)8-5-20(21,22)23/h3-4,6-7,9-10H,5,8H2,1-2H3,(H2,24,27)
InChIKeyNHXRIGLMPZJLPM-UHFFFAOYSA-N
XLogP3.17
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-pyridin-4-yl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

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Related Compounds

5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864139
5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-piperidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864193
5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-methoxy-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
CID 166760314
ethyl N-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]carbamate
CID 156864062
5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
CID 166760319
5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863921
5-amino-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864060
methyl 4-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]benzoate
CID 156863985
5-amino-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-(pyridazin-3-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863991
(2R,4S)-2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 166760167
5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[2-[[2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-methylamino]ethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864188
5-amino-8-[2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 170199914

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-pyridin-4-yl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-pyridin-4-yl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156864017) is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-pyridin-4-yl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-pyridin-4-yl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-pyridin-4-yl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cc(-c2c(-c3ccncc3)nc(N)n3c(=O)n(CCC(F)(F)F)nc23)cc(C)n1.
What is the InChIKey of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-pyridin-4-yl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is NHXRIGLMPZJLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O/c1-11-9-14(10-12(2)26-11)15-16(13-3-6-25-7-4-13)27-18(24)30-17(15)28-29(19(30)31)8-5-20(21,22)23/h3-4,6-7,9-10H,5,8H2,1-2H3,(H2,24,27).
What are the key properties of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-pyridin-4-yl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-pyridin-4-yl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 429.41 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-pyridin-4-yl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156864017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).