methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate

C24H24N6O2 — CID 71074244

IUPACmethyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(Nc3cccc(N4CCCC4C)n3)c3ncnn3c2)c1
InChIInChI=1S/C24H24N6O2/c1-16-6-5-11-29(16)22-10-4-9-21(28-22)27-20-13-19(14-30-23(20)25-15-26-30)17-7-3-8-18(12-17)24(31)32-2/h3-4,7-10,12-16H,5-6,11H2,1-2H3,(H,27,28)
InChIKeyASEJNIQNRLWEPR-UHFFFAOYSA-N
MW428.50 g/mol
LogP4.31
Rot. Bonds5

About methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate

methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate (PubChem CID 71074244) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate
PubChem CID71074244
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Namemethyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(Nc3cccc(N4CCCC4C)n3)c3ncnn3c2)c1
InChIInChI=1S/C24H24N6O2/c1-16-6-5-11-29(16)22-10-4-9-21(28-22)27-20-13-19(14-30-23(20)25-15-26-30)17-7-3-8-18(12-17)24(31)32-2/h3-4,7-10,12-16H,5-6,11H2,1-2H3,(H,27,28)
InChIKeyASEJNIQNRLWEPR-UHFFFAOYSA-N
XLogP4.31
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate?
The IUPAC name of methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate (CID 71074244) is methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate.
What is the SMILES notation for methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate?
The canonical SMILES for methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate is COC(=O)c1cccc(-c2cc(Nc3cccc(N4CCCC4C)n3)c3ncnn3c2)c1.
What is the InChIKey of methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate?
The InChIKey is ASEJNIQNRLWEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-16-6-5-11-29(16)22-10-4-9-21(28-22)27-20-13-19(14-30-23(20)25-15-26-30)17-7-3-8-18(12-17)24(31)32-2/h3-4,7-10,12-16H,5-6,11H2,1-2H3,(H,27,28).
What are the key properties of methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate?
methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate has a molecular weight of 428.50 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate is sourced from PubChem (CID 71074244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).