4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide

C27H25N7O3 — CID 71074148

IUPAC4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide
SMILESCOc1ccc(Nc2cc(-c3ccc(C(=O)NCCc4ccncc4)cc3)cn3ncnc23)nc1OC
InChIInChI=1S/C27H25N7O3/c1-36-23-7-8-24(33-27(23)37-2)32-22-15-21(16-34-25(22)30-17-31-34)19-3-5-20(6-4-19)26(35)29-14-11-18-9-12-28-13-10-18/h3-10,12-13,15-17H,11,14H2,1-2H3,(H,29,35)(H,32,33)
InChIKeyIKEKMKWFOKPFJQ-UHFFFAOYSA-N
MW495.54 g/mol
LogP3.92
Rot. Bonds9

About 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide

4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide (PubChem CID 71074148) has the molecular formula C27H25N7O3 and a molecular weight of 495.54 g/mol. Its IUPAC name is 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide.

Molecular Properties

Compound Name4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide
PubChem CID71074148
Molecular FormulaC27H25N7O3
Molecular Weight495.54 g/mol
Exact Mass495.20
IUPAC Name4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide
SMILESCOc1ccc(Nc2cc(-c3ccc(C(=O)NCCc4ccncc4)cc3)cn3ncnc23)nc1OC
InChIInChI=1S/C27H25N7O3/c1-36-23-7-8-24(33-27(23)37-2)32-22-15-21(16-34-25(22)30-17-31-34)19-3-5-20(6-4-19)26(35)29-14-11-18-9-12-28-13-10-18/h3-10,12-13,15-17H,11,14H2,1-2H3,(H,29,35)(H,32,33)
InChIKeyIKEKMKWFOKPFJQ-UHFFFAOYSA-N
XLogP3.92
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide?
The IUPAC name of 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide (CID 71074148) is 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide.
What is the SMILES notation for 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide?
The canonical SMILES for 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide is COc1ccc(Nc2cc(-c3ccc(C(=O)NCCc4ccncc4)cc3)cn3ncnc23)nc1OC.
What is the InChIKey of 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide?
The InChIKey is IKEKMKWFOKPFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O3/c1-36-23-7-8-24(33-27(23)37-2)32-22-15-21(16-34-25(22)30-17-31-34)19-3-5-20(6-4-19)26(35)29-14-11-18-9-12-28-13-10-18/h3-10,12-13,15-17H,11,14H2,1-2H3,(H,29,35)(H,32,33).
What are the key properties of 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide?
4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide has a molecular weight of 495.54 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-(2-pyridin-4-ylethyl)benzamide is sourced from PubChem (CID 71074148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).