1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone

C29H27N7O — CID 16811334

IUPAC1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
SMILESCc1ccc(-n2nnc3c(N4CCN(C(=O)Cc5ccc(-c6ccccc6)cc5)CC4)ncnc32)cc1
InChIInChI=1S/C29H27N7O/c1-21-7-13-25(14-8-21)36-29-27(32-33-36)28(30-20-31-29)35-17-15-34(16-18-35)26(37)19-22-9-11-24(12-10-22)23-5-3-2-4-6-23/h2-14,20H,15-19H2,1H3
InChIKeyPNGSATSWDOWDJB-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.08
Rot. Bonds5

About 1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone

1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone (PubChem CID 16811334) has the molecular formula C29H27N7O and a molecular weight of 489.58 g/mol. Its IUPAC name is 1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
PubChem CID16811334
Molecular FormulaC29H27N7O
Molecular Weight489.58 g/mol
Exact Mass489.23
IUPAC Name1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone
SMILESCc1ccc(-n2nnc3c(N4CCN(C(=O)Cc5ccc(-c6ccccc6)cc5)CC4)ncnc32)cc1
InChIInChI=1S/C29H27N7O/c1-21-7-13-25(14-8-21)36-29-27(32-33-36)28(30-20-31-29)35-17-15-34(16-18-35)26(37)19-22-9-11-24(12-10-22)23-5-3-2-4-6-23/h2-14,20H,15-19H2,1H3
InChIKeyPNGSATSWDOWDJB-UHFFFAOYSA-N
XLogP4.08
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone?
The IUPAC name of 1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone (CID 16811334) is 1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone.
What is the SMILES notation for 1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone?
The canonical SMILES for 1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone is Cc1ccc(-n2nnc3c(N4CCN(C(=O)Cc5ccc(-c6ccccc6)cc5)CC4)ncnc32)cc1.
What is the InChIKey of 1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone?
The InChIKey is PNGSATSWDOWDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O/c1-21-7-13-25(14-8-21)36-29-27(32-33-36)28(30-20-31-29)35-17-15-34(16-18-35)26(37)19-22-9-11-24(12-10-22)23-5-3-2-4-6-23/h2-14,20H,15-19H2,1H3.
What are the key properties of 1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone?
1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone has a molecular weight of 489.58 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-phenylphenyl)ethanone is sourced from PubChem (CID 16811334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).