methyl 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate

C21H19N5O4 — CID 71074224

IUPACmethyl 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Nc3ccc(OC)c(OC)n3)c3ncnn3c2)cc1
InChIInChI=1S/C21H19N5O4/c1-28-17-8-9-18(25-20(17)29-2)24-16-10-15(11-26-19(16)22-12-23-26)13-4-6-14(7-5-13)21(27)30-3/h4-12H,1-3H3,(H,24,25)
InChIKeyQYDSEFOXGLEFGY-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.34
Rot. Bonds6

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

methyl 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate (PubChem CID 71074224) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is methyl 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate
PubChem CID71074224
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Namemethyl 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Nc3ccc(OC)c(OC)n3)c3ncnn3c2)cc1
InChIInChI=1S/C21H19N5O4/c1-28-17-8-9-18(25-20(17)29-2)24-16-10-15(11-26-19(16)22-12-23-26)13-4-6-14(7-5-13)21(27)30-3/h4-12H,1-3H3,(H,24,25)
InChIKeyQYDSEFOXGLEFGY-UHFFFAOYSA-N
XLogP3.34
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate?
The IUPAC name of methyl 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate (CID 71074224) is methyl 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate?
The canonical SMILES for methyl 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate is COC(=O)c1ccc(-c2cc(Nc3ccc(OC)c(OC)n3)c3ncnn3c2)cc1.
What is the InChIKey of methyl 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate?
The InChIKey is QYDSEFOXGLEFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-28-17-8-9-18(25-20(17)29-2)24-16-10-15(11-26-19(16)22-12-23-26)13-4-6-14(7-5-13)21(27)30-3/h4-12H,1-3H3,(H,24,25).
What are the key properties of methyl 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate?
methyl 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate has a molecular weight of 405.41 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate is sourced from PubChem (CID 71074224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).