3-[(4-methylphenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one

C24H25N7O2 — CID 3236484

IUPAC3-[(4-methylphenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(Cn2nnc3c(=O)n(CC(=O)N4CCN(c5ccccc5)CC4)cnc32)cc1
InChIInChI=1S/C24H25N7O2/c1-18-7-9-19(10-8-18)15-31-23-22(26-27-31)24(33)30(17-25-23)16-21(32)29-13-11-28(12-14-29)20-5-3-2-4-6-20/h2-10,17H,11-16H2,1H3
InChIKeyZNJMSSQNDRGMKV-UHFFFAOYSA-N
MW443.51 g/mol
LogP1.69
Rot. Bonds5

About 3-[(4-methylphenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one

3-[(4-methylphenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 3236484) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID3236484
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name3-[(4-methylphenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(Cn2nnc3c(=O)n(CC(=O)N4CCN(c5ccccc5)CC4)cnc32)cc1
InChIInChI=1S/C24H25N7O2/c1-18-7-9-19(10-8-18)15-31-23-22(26-27-31)24(33)30(17-25-23)16-21(32)29-13-11-28(12-14-29)20-5-3-2-4-6-20/h2-10,17H,11-16H2,1H3
InChIKeyZNJMSSQNDRGMKV-UHFFFAOYSA-N
XLogP1.69
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(4-methylphenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one (CID 3236484) is 3-[(4-methylphenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one is Cc1ccc(Cn2nnc3c(=O)n(CC(=O)N4CCN(c5ccccc5)CC4)cnc32)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ZNJMSSQNDRGMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-18-7-9-19(10-8-18)15-31-23-22(26-27-31)24(33)30(17-25-23)16-21(32)29-13-11-28(12-14-29)20-5-3-2-4-6-20/h2-10,17H,11-16H2,1H3.
What are the key properties of 3-[(4-methylphenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one?
3-[(4-methylphenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 443.51 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3236484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).