1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione

C26H24N8O3 — CID 16811400

IUPAC1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
SMILESCOc1cccc(-n2nnc3c(N4CCN(C(=O)C(=O)c5c(C)[nH]c6ccccc56)CC4)ncnc32)c1
InChIInChI=1S/C26H24N8O3/c1-16-21(19-8-3-4-9-20(19)29-16)23(35)26(36)33-12-10-32(11-13-33)24-22-25(28-15-27-24)34(31-30-22)17-6-5-7-18(14-17)37-2/h3-9,14-15,29H,10-13H2,1-2H3
InChIKeyVWHHSCPMKPKYAE-UHFFFAOYSA-N
MW496.53 g/mol
LogP2.54
Rot. Bonds5

About 1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione

1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione (PubChem CID 16811400) has the molecular formula C26H24N8O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is 1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
PubChem CID16811400
Molecular FormulaC26H24N8O3
Molecular Weight496.53 g/mol
Exact Mass496.20
IUPAC Name1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione
SMILESCOc1cccc(-n2nnc3c(N4CCN(C(=O)C(=O)c5c(C)[nH]c6ccccc56)CC4)ncnc32)c1
InChIInChI=1S/C26H24N8O3/c1-16-21(19-8-3-4-9-20(19)29-16)23(35)26(36)33-12-10-32(11-13-33)24-22-25(28-15-27-24)34(31-30-22)17-6-5-7-18(14-17)37-2/h3-9,14-15,29H,10-13H2,1-2H3
InChIKeyVWHHSCPMKPKYAE-UHFFFAOYSA-N
XLogP2.54
TPSA122.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione (CID 16811400) is 1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione is COc1cccc(-n2nnc3c(N4CCN(C(=O)C(=O)c5c(C)[nH]c6ccccc56)CC4)ncnc32)c1.
What is the InChIKey of 1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is VWHHSCPMKPKYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O3/c1-16-21(19-8-3-4-9-20(19)29-16)23(35)26(36)33-12-10-32(11-13-33)24-22-25(28-15-27-24)34(31-30-22)17-6-5-7-18(14-17)37-2/h3-9,14-15,29H,10-13H2,1-2H3.
What are the key properties of 1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione?
1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 496.53 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 16811400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).