tert-butyl 5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoate;5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoic acid

C40H40N8O4 — CID 67395507

IUPACtert-butyl 5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoate;5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoic acid
SMILESCc1ccc(Nc2cnc(-c3cnccn3)c(C)c2)c(C(=O)O)c1.Cc1ccc(Nc2cnc(-c3cnccn3)c(C)c2)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H24N4O2.C18H16N4O2/c1-14-6-7-18(17(10-14)21(27)28-22(3,4)5)26-16-11-15(2)20(25-12-16)19-13-23-8-9-24-19;1-11-3-4-15(14(7-11)18(23)24)22-13-8-12(2)17(21-9-13)16-10-19-5-6-20-16/h6-13,26H,1-5H3;3-10,22H,1-2H3,(H,23,24)
InChIKeyIGNJREOMNKXUFC-UHFFFAOYSA-N
MW696.81 g/mol
LogP8.45
Rot. Bonds8

About tert-butyl 5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoate;5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoic acid

tert-butyl 5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoate;5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoic acid (PubChem CID 67395507) has the molecular formula C40H40N8O4 and a molecular weight of 696.81 g/mol. Its IUPAC name is tert-butyl 5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoate;5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoic acid.

Molecular Properties

Compound Nametert-butyl 5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoate;5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoic acid
PubChem CID67395507
Molecular FormulaC40H40N8O4
Molecular Weight696.81 g/mol
Exact Mass696.32
IUPAC Nametert-butyl 5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoate;5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoic acid
SMILESCc1ccc(Nc2cnc(-c3cnccn3)c(C)c2)c(C(=O)O)c1.Cc1ccc(Nc2cnc(-c3cnccn3)c(C)c2)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H24N4O2.C18H16N4O2/c1-14-6-7-18(17(10-14)21(27)28-22(3,4)5)26-16-11-15(2)20(25-12-16)19-13-23-8-9-24-19;1-11-3-4-15(14(7-11)18(23)24)22-13-8-12(2)17(21-9-13)16-10-19-5-6-20-16/h6-13,26H,1-5H3;3-10,22H,1-2H3,(H,23,24)
InChIKeyIGNJREOMNKXUFC-UHFFFAOYSA-N
XLogP8.45
TPSA165.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.81
LogP ≤ 58.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoate;5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate
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tert-butyl 2-[[6-(3-cyclopropyloxyphenyl)-5-ethyl-3-pyridinyl]amino]-5-methylbenzoate
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tert-butyl 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate
CID 56967051
2-[(5-fluoro-6-phenyl-3-pyridinyl)amino]-5-methylbenzoic acid
CID 25186450
5-methyl-2-pyrazin-2-ylbenzoic acid
CID 81111608
2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 46847512
ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
CID 159575166
2-[[6-(3-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-3-pyridinyl]amino]-5-methylbenzoic acid
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2-(4-fluoroanilino)-5-methylbenzoic acid
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2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid
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tert-butyl 5-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]benzoate
CID 19261414

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoate;5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoic acid?
The IUPAC name of tert-butyl 5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoate;5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoic acid (CID 67395507) is tert-butyl 5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoate;5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoic acid.
What is the SMILES notation for tert-butyl 5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoate;5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoic acid?
The canonical SMILES for tert-butyl 5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoate;5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoic acid is Cc1ccc(Nc2cnc(-c3cnccn3)c(C)c2)c(C(=O)O)c1.Cc1ccc(Nc2cnc(-c3cnccn3)c(C)c2)c(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoate;5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoic acid?
The InChIKey is IGNJREOMNKXUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.C18H16N4O2/c1-14-6-7-18(17(10-14)21(27)28-22(3,4)5)26-16-11-15(2)20(25-12-16)19-13-23-8-9-24-19;1-11-3-4-15(14(7-11)18(23)24)22-13-8-12(2)17(21-9-13)16-10-19-5-6-20-16/h6-13,26H,1-5H3;3-10,22H,1-2H3,(H,23,24).
What are the key properties of tert-butyl 5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoate;5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoic acid?
tert-butyl 5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoate;5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoic acid has a molecular weight of 696.81 g/mol, XLogP of 8.45, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoate;5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoic acid is sourced from PubChem (CID 67395507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).