N-(2-methyl-3-phenylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

C26H28N6O — CID 155569228

IUPACN-(2-methyl-3-phenylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
SMILESCc1c(NC(=O)c2cc(CN3CCN(C)CC3)cn3cnnc23)cccc1-c1ccccc1
InChIInChI=1S/C26H28N6O/c1-19-22(21-7-4-3-5-8-21)9-6-10-24(19)28-26(33)23-15-20(17-32-18-27-29-25(23)32)16-31-13-11-30(2)12-14-31/h3-10,15,17-18H,11-14,16H2,1-2H3,(H,28,33)
InChIKeyNWKFBKXUUPTJFW-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.70
Rot. Bonds5

About N-(2-methyl-3-phenylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

N-(2-methyl-3-phenylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (PubChem CID 155569228) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is N-(2-methyl-3-phenylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-3-phenylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
PubChem CID155569228
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC NameN-(2-methyl-3-phenylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
SMILESCc1c(NC(=O)c2cc(CN3CCN(C)CC3)cn3cnnc23)cccc1-c1ccccc1
InChIInChI=1S/C26H28N6O/c1-19-22(21-7-4-3-5-8-21)9-6-10-24(19)28-26(33)23-15-20(17-32-18-27-29-25(23)32)16-31-13-11-30(2)12-14-31/h3-10,15,17-18H,11-14,16H2,1-2H3,(H,28,33)
InChIKeyNWKFBKXUUPTJFW-UHFFFAOYSA-N
XLogP3.70
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-phenylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The IUPAC name of N-(2-methyl-3-phenylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (CID 155569228) is N-(2-methyl-3-phenylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide.
What is the SMILES notation for N-(2-methyl-3-phenylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The canonical SMILES for N-(2-methyl-3-phenylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide is Cc1c(NC(=O)c2cc(CN3CCN(C)CC3)cn3cnnc23)cccc1-c1ccccc1.
What is the InChIKey of N-(2-methyl-3-phenylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The InChIKey is NWKFBKXUUPTJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-19-22(21-7-4-3-5-8-21)9-6-10-24(19)28-26(33)23-15-20(17-32-18-27-29-25(23)32)16-31-13-11-30(2)12-14-31/h3-10,15,17-18H,11-14,16H2,1-2H3,(H,28,33).
What are the key properties of N-(2-methyl-3-phenylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
N-(2-methyl-3-phenylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-phenylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide is sourced from PubChem (CID 155569228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).