5-[(4-amino-1,3,5-triazin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one

C28H22N8O2 — CID 137297203

IUPAC5-[(4-amino-1,3,5-triazin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3ncnc(N)n3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIInChI=1S/C28H22N8O2/c1-38-20-14-12-18(13-15-20)22-24(33-28-31-16-30-27(29)34-28)32-25-21(17-8-4-2-5-9-17)23(35-36(25)26(22)37)19-10-6-3-7-11-19/h2-16,32H,1H3,(H3,29,30,31,33,34)
InChIKeyUUIFLHJBGWQMCQ-UHFFFAOYSA-N
MW502.54 g/mol
LogP4.54
Rot. Bonds6

About 5-[(4-amino-1,3,5-triazin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one

5-[(4-amino-1,3,5-triazin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 137297203) has the molecular formula C28H22N8O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is 5-[(4-amino-1,3,5-triazin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(4-amino-1,3,5-triazin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID137297203
Molecular FormulaC28H22N8O2
Molecular Weight502.54 g/mol
Exact Mass502.19
IUPAC Name5-[(4-amino-1,3,5-triazin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3ncnc(N)n3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIInChI=1S/C28H22N8O2/c1-38-20-14-12-18(13-15-20)22-24(33-28-31-16-30-27(29)34-28)32-25-21(17-8-4-2-5-9-17)23(35-36(25)26(22)37)19-10-6-3-7-11-19/h2-16,32H,1H3,(H3,29,30,31,33,34)
InChIKeyUUIFLHJBGWQMCQ-UHFFFAOYSA-N
XLogP4.54
TPSA136.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-1,3,5-triazin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(4-amino-1,3,5-triazin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one (CID 137297203) is 5-[(4-amino-1,3,5-triazin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(4-amino-1,3,5-triazin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(4-amino-1,3,5-triazin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2c(Nc3ncnc(N)n3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1.
What is the InChIKey of 5-[(4-amino-1,3,5-triazin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is UUIFLHJBGWQMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N8O2/c1-38-20-14-12-18(13-15-20)22-24(33-28-31-16-30-27(29)34-28)32-25-21(17-8-4-2-5-9-17)23(35-36(25)26(22)37)19-10-6-3-7-11-19/h2-16,32H,1H3,(H3,29,30,31,33,34).
What are the key properties of 5-[(4-amino-1,3,5-triazin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[(4-amino-1,3,5-triazin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 502.54 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-1,3,5-triazin-2-yl)amino]-6-(4-methoxyphenyl)-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 137297203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).