7-(2-chloro-4-pyridinyl)-8-(3-methylphenyl)-5-piperazin-1-yl-[1,2,4]triazolo[4,3-c]pyrimidine

C21H20ClN7 — CID 10216239

IUPAC7-(2-chloro-4-pyridinyl)-8-(3-methylphenyl)-5-piperazin-1-yl-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1cccc(-c2c(-c3ccnc(Cl)c3)nc(N3CCNCC3)n3cnnc23)c1
InChIInChI=1S/C21H20ClN7/c1-14-3-2-4-15(11-14)18-19(16-5-6-24-17(22)12-16)26-21(28-9-7-23-8-10-28)29-13-25-27-20(18)29/h2-6,11-13,23H,7-10H2,1H3
InChIKeyUGFHARBCEIGSRG-UHFFFAOYSA-N
MW405.89 g/mol
LogP3.22
Rot. Bonds3

About 7-(2-chloro-4-pyridinyl)-8-(3-methylphenyl)-5-piperazin-1-yl-[1,2,4]triazolo[4,3-c]pyrimidine

7-(2-chloro-4-pyridinyl)-8-(3-methylphenyl)-5-piperazin-1-yl-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 10216239) has the molecular formula C21H20ClN7 and a molecular weight of 405.89 g/mol. Its IUPAC name is 7-(2-chloro-4-pyridinyl)-8-(3-methylphenyl)-5-piperazin-1-yl-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name7-(2-chloro-4-pyridinyl)-8-(3-methylphenyl)-5-piperazin-1-yl-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID10216239
Molecular FormulaC21H20ClN7
Molecular Weight405.89 g/mol
Exact Mass405.15
IUPAC Name7-(2-chloro-4-pyridinyl)-8-(3-methylphenyl)-5-piperazin-1-yl-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1cccc(-c2c(-c3ccnc(Cl)c3)nc(N3CCNCC3)n3cnnc23)c1
InChIInChI=1S/C21H20ClN7/c1-14-3-2-4-15(11-14)18-19(16-5-6-24-17(22)12-16)26-21(28-9-7-23-8-10-28)29-13-25-27-20(18)29/h2-6,11-13,23H,7-10H2,1H3
InChIKeyUGFHARBCEIGSRG-UHFFFAOYSA-N
XLogP3.22
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-4-pyridinyl)-8-(3-methylphenyl)-5-piperazin-1-yl-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 7-(2-chloro-4-pyridinyl)-8-(3-methylphenyl)-5-piperazin-1-yl-[1,2,4]triazolo[4,3-c]pyrimidine (CID 10216239) is 7-(2-chloro-4-pyridinyl)-8-(3-methylphenyl)-5-piperazin-1-yl-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 7-(2-chloro-4-pyridinyl)-8-(3-methylphenyl)-5-piperazin-1-yl-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 7-(2-chloro-4-pyridinyl)-8-(3-methylphenyl)-5-piperazin-1-yl-[1,2,4]triazolo[4,3-c]pyrimidine is Cc1cccc(-c2c(-c3ccnc(Cl)c3)nc(N3CCNCC3)n3cnnc23)c1.
What is the InChIKey of 7-(2-chloro-4-pyridinyl)-8-(3-methylphenyl)-5-piperazin-1-yl-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is UGFHARBCEIGSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7/c1-14-3-2-4-15(11-14)18-19(16-5-6-24-17(22)12-16)26-21(28-9-7-23-8-10-28)29-13-25-27-20(18)29/h2-6,11-13,23H,7-10H2,1H3.
What are the key properties of 7-(2-chloro-4-pyridinyl)-8-(3-methylphenyl)-5-piperazin-1-yl-[1,2,4]triazolo[4,3-c]pyrimidine?
7-(2-chloro-4-pyridinyl)-8-(3-methylphenyl)-5-piperazin-1-yl-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 405.89 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-4-pyridinyl)-8-(3-methylphenyl)-5-piperazin-1-yl-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 10216239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).