5-[4-(2-aminopyrimidin-4-yl)phenyl]-6-(4-chlorophenyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one

C26H17ClN8O — CID 24781031

IUPAC5-[4-(2-aminopyrimidin-4-yl)phenyl]-6-(4-chlorophenyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESNc1nccc(-c2ccc(-c3nc4c(nnn4-c4ccccc4)c(=O)n3-c3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C26H17ClN8O/c27-18-10-12-19(13-11-18)34-23(17-8-6-16(7-9-17)21-14-15-29-26(28)30-21)31-24-22(25(34)36)32-33-35(24)20-4-2-1-3-5-20/h1-15H,(H2,28,29,30)
InChIKeyJLGOTLMNEJFTRS-UHFFFAOYSA-N
MW492.93 g/mol
LogP4.33
Rot. Bonds4

About 5-[4-(2-aminopyrimidin-4-yl)phenyl]-6-(4-chlorophenyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one

5-[4-(2-aminopyrimidin-4-yl)phenyl]-6-(4-chlorophenyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 24781031) has the molecular formula C26H17ClN8O and a molecular weight of 492.93 g/mol. Its IUPAC name is 5-[4-(2-aminopyrimidin-4-yl)phenyl]-6-(4-chlorophenyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[4-(2-aminopyrimidin-4-yl)phenyl]-6-(4-chlorophenyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID24781031
Molecular FormulaC26H17ClN8O
Molecular Weight492.93 g/mol
Exact Mass492.12
IUPAC Name5-[4-(2-aminopyrimidin-4-yl)phenyl]-6-(4-chlorophenyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one
SMILESNc1nccc(-c2ccc(-c3nc4c(nnn4-c4ccccc4)c(=O)n3-c3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C26H17ClN8O/c27-18-10-12-19(13-11-18)34-23(17-8-6-16(7-9-17)21-14-15-29-26(28)30-21)31-24-22(25(34)36)32-33-35(24)20-4-2-1-3-5-20/h1-15H,(H2,28,29,30)
InChIKeyJLGOTLMNEJFTRS-UHFFFAOYSA-N
XLogP4.33
TPSA117.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.93
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminopyrimidin-4-yl)phenyl]-6-(4-chlorophenyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[4-(2-aminopyrimidin-4-yl)phenyl]-6-(4-chlorophenyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one (CID 24781031) is 5-[4-(2-aminopyrimidin-4-yl)phenyl]-6-(4-chlorophenyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[4-(2-aminopyrimidin-4-yl)phenyl]-6-(4-chlorophenyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[4-(2-aminopyrimidin-4-yl)phenyl]-6-(4-chlorophenyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one is Nc1nccc(-c2ccc(-c3nc4c(nnn4-c4ccccc4)c(=O)n3-c3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of 5-[4-(2-aminopyrimidin-4-yl)phenyl]-6-(4-chlorophenyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is JLGOTLMNEJFTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClN8O/c27-18-10-12-19(13-11-18)34-23(17-8-6-16(7-9-17)21-14-15-29-26(28)30-21)31-24-22(25(34)36)32-33-35(24)20-4-2-1-3-5-20/h1-15H,(H2,28,29,30).
What are the key properties of 5-[4-(2-aminopyrimidin-4-yl)phenyl]-6-(4-chlorophenyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one?
5-[4-(2-aminopyrimidin-4-yl)phenyl]-6-(4-chlorophenyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 492.93 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-aminopyrimidin-4-yl)phenyl]-6-(4-chlorophenyl)-3-phenyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 24781031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).