5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrazol-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C23H22N8O — CID 156863857

IUPAC5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrazol-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(CCn4cccn4)nc23)cc(C)n1
InChIInChI=1S/C23H22N8O/c1-15-13-18(14-16(2)26-15)19-20(17-7-4-3-5-8-17)27-22(24)31-21(19)28-30(23(31)32)12-11-29-10-6-9-25-29/h3-10,13-14H,11-12H2,1-2H3,(H2,24,27)
InChIKeyMMBFVVJIAGTGAP-UHFFFAOYSA-N
MW426.48 g/mol
LogP2.72
Rot. Bonds5

About 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrazol-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrazol-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863857) has the molecular formula C23H22N8O and a molecular weight of 426.48 g/mol. Its IUPAC name is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrazol-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrazol-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863857
Molecular FormulaC23H22N8O
Molecular Weight426.48 g/mol
Exact Mass426.19
IUPAC Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrazol-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(CCn4cccn4)nc23)cc(C)n1
InChIInChI=1S/C23H22N8O/c1-15-13-18(14-16(2)26-15)19-20(17-7-4-3-5-8-17)27-22(24)31-21(19)28-30(23(31)32)12-11-29-10-6-9-25-29/h3-10,13-14H,11-12H2,1-2H3,(H2,24,27)
InChIKeyMMBFVVJIAGTGAP-UHFFFAOYSA-N
XLogP2.72
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrazol-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrazol-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863857) is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrazol-1-ylethyl)-[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-phenyl-2-(2-pyrazol-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrazol-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(CCn4cccn4)nc23)cc(C)n1.
What is the InChIKey of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrazol-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is MMBFVVJIAGTGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O/c1-15-13-18(14-16(2)26-15)19-20(17-7-4-3-5-8-17)27-22(24)31-21(19)28-30(23(31)32)12-11-29-10-6-9-25-29/h3-10,13-14H,11-12H2,1-2H3,(H2,24,27).
What are the key properties of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrazol-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrazol-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 426.48 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrazol-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).