5-[4-[(2-chloro-6-methylquinolin-3-yl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C23H22ClN9O — CID 11751888

IUPAC5-[4-[(2-chloro-6-methylquinolin-3-yl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCc1ccc2nc(Cl)c(CN3CCN(c4nc(N)n5nc(-c6ccco6)nc5n4)CC3)cc2c1
InChIInChI=1S/C23H22ClN9O/c1-14-4-5-17-15(11-14)12-16(19(24)26-17)13-31-6-8-32(9-7-31)22-28-21(25)33-23(29-22)27-20(30-33)18-3-2-10-34-18/h2-5,10-12H,6-9,13H2,1H3,(H2,25,27,28,29,30)
InChIKeyDEOIHHHXSCJNBO-UHFFFAOYSA-N
MW475.94 g/mol
LogP3.19
Rot. Bonds4

About 5-[4-[(2-chloro-6-methylquinolin-3-yl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

5-[4-[(2-chloro-6-methylquinolin-3-yl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 11751888) has the molecular formula C23H22ClN9O and a molecular weight of 475.94 g/mol. Its IUPAC name is 5-[4-[(2-chloro-6-methylquinolin-3-yl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name5-[4-[(2-chloro-6-methylquinolin-3-yl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID11751888
Molecular FormulaC23H22ClN9O
Molecular Weight475.94 g/mol
Exact Mass475.16
IUPAC Name5-[4-[(2-chloro-6-methylquinolin-3-yl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCc1ccc2nc(Cl)c(CN3CCN(c4nc(N)n5nc(-c6ccco6)nc5n4)CC3)cc2c1
InChIInChI=1S/C23H22ClN9O/c1-14-4-5-17-15(11-14)12-16(19(24)26-17)13-31-6-8-32(9-7-31)22-28-21(25)33-23(29-22)27-20(30-33)18-3-2-10-34-18/h2-5,10-12H,6-9,13H2,1H3,(H2,25,27,28,29,30)
InChIKeyDEOIHHHXSCJNBO-UHFFFAOYSA-N
XLogP3.19
TPSA114.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.94
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[4-[(2-chloro-6-methylquinolin-3-yl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-chloro-6-methylquinolin-3-yl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 5-[4-[(2-chloro-6-methylquinolin-3-yl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 11751888) is 5-[4-[(2-chloro-6-methylquinolin-3-yl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 5-[4-[(2-chloro-6-methylquinolin-3-yl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 5-[4-[(2-chloro-6-methylquinolin-3-yl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is Cc1ccc2nc(Cl)c(CN3CCN(c4nc(N)n5nc(-c6ccco6)nc5n4)CC3)cc2c1.
What is the InChIKey of 5-[4-[(2-chloro-6-methylquinolin-3-yl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is DEOIHHHXSCJNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN9O/c1-14-4-5-17-15(11-14)12-16(19(24)26-17)13-31-6-8-32(9-7-31)22-28-21(25)33-23(29-22)27-20(30-33)18-3-2-10-34-18/h2-5,10-12H,6-9,13H2,1H3,(H2,25,27,28,29,30).
What are the key properties of 5-[4-[(2-chloro-6-methylquinolin-3-yl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
5-[4-[(2-chloro-6-methylquinolin-3-yl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 475.94 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-chloro-6-methylquinolin-3-yl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 11751888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).