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

C23H22N8O — CID 156863796

IUPAC5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(1-methylpyrazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4ccn(C)n4)nc23)cc(C)n1
InChIInChI=1S/C23H22N8O/c1-14-11-17(12-15(2)25-14)19-20(16-7-5-4-6-8-16)26-22(24)31-21(19)28-30(23(31)32)13-18-9-10-29(3)27-18/h4-12H,13H2,1-3H3,(H2,24,26)
InChIKeySGBYWHGUTYMOHZ-UHFFFAOYSA-N
MW426.48 g/mol
LogP2.60
Rot. Bonds4

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

5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(1-methylpyrazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863796) 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)-2-[(1-methylpyrazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(1-methylpyrazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863796
Molecular FormulaC23H22N8O
Molecular Weight426.48 g/mol
Exact Mass426.19
IUPAC Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(1-methylpyrazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4ccn(C)n4)nc23)cc(C)n1
InChIInChI=1S/C23H22N8O/c1-14-11-17(12-15(2)25-14)19-20(16-7-5-4-6-8-16)26-22(24)31-21(19)28-30(23(31)32)13-18-9-10-29(3)27-18/h4-12H,13H2,1-3H3,(H2,24,26)
InChIKeySGBYWHGUTYMOHZ-UHFFFAOYSA-N
XLogP2.60
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.60
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)-2-[(1-methylpyrazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(1-methylpyrazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863796) is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(1-methylpyrazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(1-methylpyrazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(1-methylpyrazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(Cc4ccn(C)n4)nc23)cc(C)n1.
What is the InChIKey of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(1-methylpyrazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is SGBYWHGUTYMOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O/c1-14-11-17(12-15(2)25-14)19-20(16-7-5-4-6-8-16)26-22(24)31-21(19)28-30(23(31)32)13-18-9-10-29(3)27-18/h4-12H,13H2,1-3H3,(H2,24,26).
What are the key properties of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(1-methylpyrazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[(1-methylpyrazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 426.48 g/mol, XLogP of 2.60, 4 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)-2-[(1-methylpyrazol-3-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).