4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid

C29H31N5O4 — CID 170775183

IUPAC4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid
SMILESCc1cc(C)cc(-c2cnc3ccn(-c4ccc(C(=O)O)c(NC5CN(C(=O)OC(C)(C)C)C5)c4)c3n2)c1
InChIInChI=1S/C29H31N5O4/c1-17-10-18(2)12-19(11-17)25-14-30-23-8-9-34(26(23)32-25)21-6-7-22(27(35)36)24(13-21)31-20-15-33(16-20)28(37)38-29(3,4)5/h6-14,20,31H,15-16H2,1-5H3,(H,35,36)
InChIKeyGZJLIGYNWCENII-UHFFFAOYSA-N
MW513.60 g/mol
LogP5.43
Rot. Bonds5

About 4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid

4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid (PubChem CID 170775183) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid
PubChem CID170775183
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC Name4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid
SMILESCc1cc(C)cc(-c2cnc3ccn(-c4ccc(C(=O)O)c(NC5CN(C(=O)OC(C)(C)C)C5)c4)c3n2)c1
InChIInChI=1S/C29H31N5O4/c1-17-10-18(2)12-19(11-17)25-14-30-23-8-9-34(26(23)32-25)21-6-7-22(27(35)36)24(13-21)31-20-15-33(16-20)28(37)38-29(3,4)5/h6-14,20,31H,15-16H2,1-5H3,(H,35,36)
InChIKeyGZJLIGYNWCENII-UHFFFAOYSA-N
XLogP5.43
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid with MolForge

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Related Compounds

tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate
CID 63303129
tert-butyl 3-[(5-methyl-1,3-benzothiazol-2-yl)amino]azetidine-1-carboxylate
CID 123572955
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]pyridine-4-carboxylic acid
CID 118918262
4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,6-naphthyridin-2-yl]benzoic acid
CID 142467377
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid
CID 63302717
tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate
CID 63303170
tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate
CID 103748376
2-[[6-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]quinolin-4-yl]amino]benzoic acid
CID 167649554
tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate
CID 63422241
tert-butyl 5-[(1,5-dimethylpyrazol-4-yl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 126819316
N-(azetidin-3-yl)-4-methylpyridin-2-amine;tert-butyl 3-[(4-methyl-2-pyridinyl)amino]azetidine-1-carboxylate
CID 157219072
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid?
The IUPAC name of 4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid (CID 170775183) is 4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid.
What is the SMILES notation for 4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid?
The canonical SMILES for 4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid is Cc1cc(C)cc(-c2cnc3ccn(-c4ccc(C(=O)O)c(NC5CN(C(=O)OC(C)(C)C)C5)c4)c3n2)c1.
What is the InChIKey of 4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid?
The InChIKey is GZJLIGYNWCENII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-17-10-18(2)12-19(11-17)25-14-30-23-8-9-34(26(23)32-25)21-6-7-22(27(35)36)24(13-21)31-20-15-33(16-20)28(37)38-29(3,4)5/h6-14,20,31H,15-16H2,1-5H3,(H,35,36).
What are the key properties of 4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid?
4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid has a molecular weight of 513.60 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethylphenyl)pyrrolo[2,3-b]pyrazin-5-yl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid is sourced from PubChem (CID 170775183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).