methyl 3-(8-bromo-[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;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine

C48H49BrN12O4 — CID 158376801

IUPACmethyl 3-(8-bromo-[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;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine
SMILESCC1CCCN1c1cccc(N)n1.COC(=O)c1cccc(-c2cc(Br)c3ncnn3c2)c1.COC(=O)c1cccc(-c2cc(Nc3cccc(N4CCCC4C)n3)c3ncnn3c2)c1
InChIInChI=1S/C24H24N6O2.C14H10BrN3O2.C10H15N3/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;1-20-14(19)10-4-2-3-9(5-10)11-6-12(15)13-16-8-17-18(13)7-11;1-8-4-3-7-13(8)10-6-2-5-9(11)12-10/h3-4,7-10,12-16H,5-6,11H2,1-2H3,(H,27,28);2-8H,1H3;2,5-6,8H,3-4,7H2,1H3,(H2,11,12)
InChIKeyGVHMRNKAQPWOMD-UHFFFAOYSA-N
MW937.90 g/mol
LogP8.91
Rot. Bonds8

About methyl 3-(8-bromo-[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;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine

methyl 3-(8-bromo-[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;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine (PubChem CID 158376801) has the molecular formula C48H49BrN12O4 and a molecular weight of 937.90 g/mol. Its IUPAC name is methyl 3-(8-bromo-[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;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine.

Molecular Properties

Compound Namemethyl 3-(8-bromo-[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;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine
PubChem CID158376801
Molecular FormulaC48H49BrN12O4
Molecular Weight937.90 g/mol
Exact Mass936.32
IUPAC Namemethyl 3-(8-bromo-[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;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine
SMILESCC1CCCN1c1cccc(N)n1.COC(=O)c1cccc(-c2cc(Br)c3ncnn3c2)c1.COC(=O)c1cccc(-c2cc(Nc3cccc(N4CCCC4C)n3)c3ncnn3c2)c1
InChIInChI=1S/C24H24N6O2.C14H10BrN3O2.C10H15N3/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;1-20-14(19)10-4-2-3-9(5-10)11-6-12(15)13-16-8-17-18(13)7-11;1-8-4-3-7-13(8)10-6-2-5-9(11)12-10/h3-4,7-10,12-16H,5-6,11H2,1-2H3,(H,27,28);2-8H,1H3;2,5-6,8H,3-4,7H2,1H3,(H2,11,12)
InChIKeyGVHMRNKAQPWOMD-UHFFFAOYSA-N
XLogP8.91
TPSA183.29 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.90
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze methyl 3-(8-bromo-[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;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine with MolForge

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Related Compounds

Methyl 4-[8-[[6-(2-methylpyrrolidin-1-yl)pyridin-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;2,2,2-trifluoroacetic acid
CID 71074497
Methyl 3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate;2,2,2-trifluoroacetic acid
CID 71074530
Methyl 4-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoate
CID 71074072
3-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoic acid
CID 71074225
Methyl 3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoate
CID 71074244
3-[[3-(6-amino-2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]amino]-N-benzylpyrazole-1-carboxamide;methyl 4-[[3-[[3-(6-amino-2-methylpyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]amino]pyrazole-1-carbonyl]amino]benzoate
CID 87151625
[1-(6-Amino-1-methylpyridin-1-ium-2-yl)-2-methylpyrrolidin-3-yl]methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate
CID 123211879
Methyl 4-[8-[[1-methyl-6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate
CID 123511256
Methyl 3-[8-[[1-methyl-6-(2-methylpyrrolidin-1-yl)pyridin-1-ium-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoate
CID 123730916
methyl 3-[[5-(6-methyl-2-pyridinyl)-4-[2-[2-[4-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]phenyl]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-imidazol-2-yl]methylamino]benzoate
CID 132035360
Methyl 3-[7-amino-5-[6-[3-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)phenyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]benzoate
CID 145500518
Methyl 3-(7-amino-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate;3-phenyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 145500545

Frequently Asked Questions

What is the IUPAC name of methyl 3-(8-bromo-[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;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine?
The IUPAC name of methyl 3-(8-bromo-[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;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine (CID 158376801) is methyl 3-(8-bromo-[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;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine.
What is the SMILES notation for methyl 3-(8-bromo-[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;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine?
The canonical SMILES for methyl 3-(8-bromo-[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;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine is CC1CCCN1c1cccc(N)n1.COC(=O)c1cccc(-c2cc(Br)c3ncnn3c2)c1.COC(=O)c1cccc(-c2cc(Nc3cccc(N4CCCC4C)n3)c3ncnn3c2)c1.
What is the InChIKey of methyl 3-(8-bromo-[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;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine?
The InChIKey is GVHMRNKAQPWOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2.C14H10BrN3O2.C10H15N3/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;1-20-14(19)10-4-2-3-9(5-10)11-6-12(15)13-16-8-17-18(13)7-11;1-8-4-3-7-13(8)10-6-2-5-9(11)12-10/h3-4,7-10,12-16H,5-6,11H2,1-2H3,(H,27,28);2-8H,1H3;2,5-6,8H,3-4,7H2,1H3,(H2,11,12).
What are the key properties of methyl 3-(8-bromo-[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;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine?
methyl 3-(8-bromo-[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;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine has a molecular weight of 937.90 g/mol, XLogP of 8.91, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(8-bromo-[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;6-(2-methylpyrrolidin-1-yl)pyridin-2-amine is sourced from PubChem (CID 158376801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).