3-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]anilino]benzoic acid

C27H23N5O4 — CID 68794839

IUPAC3-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]anilino]benzoic acid
SMILESCOc1ccc(Nc2nc(-c3ccc(Nc4cccc(C(=O)O)c4)cc3)cn3ccnc23)cc1OC
InChIInChI=1S/C27H23N5O4/c1-35-23-11-10-21(15-24(23)36-2)30-25-26-28-12-13-32(26)16-22(31-25)17-6-8-19(9-7-17)29-20-5-3-4-18(14-20)27(33)34/h3-16,29H,1-2H3,(H,30,31)(H,33,34)
InChIKeyDQFNUZLSHKCWQE-UHFFFAOYSA-N
MW481.51 g/mol
LogP5.60
Rot. Bonds8

About 3-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]anilino]benzoic acid

3-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]anilino]benzoic acid (PubChem CID 68794839) has the molecular formula C27H23N5O4 and a molecular weight of 481.51 g/mol. Its IUPAC name is 3-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]anilino]benzoic acid.

Molecular Properties

Compound Name3-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]anilino]benzoic acid
PubChem CID68794839
Molecular FormulaC27H23N5O4
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name3-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]anilino]benzoic acid
SMILESCOc1ccc(Nc2nc(-c3ccc(Nc4cccc(C(=O)O)c4)cc3)cn3ccnc23)cc1OC
InChIInChI=1S/C27H23N5O4/c1-35-23-11-10-21(15-24(23)36-2)30-25-26-28-12-13-32(26)16-22(31-25)17-6-8-19(9-7-17)29-20-5-3-4-18(14-20)27(33)34/h3-16,29H,1-2H3,(H,30,31)(H,33,34)
InChIKeyDQFNUZLSHKCWQE-UHFFFAOYSA-N
XLogP5.60
TPSA110.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.51
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)imidazo[1,2-a]pyrazin-8-amine
CID 59473196
6-(6-amino-3-pyridinyl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 59473562
4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-N-formylanilino]methyl]benzoic acid
CID 87651146
1-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-pyridin-3-ylpropan-1-one
CID 159019087
N-(3,4-dimethoxyphenyl)-6-[4-[1-(ethylideneamino)prop-1-en-2-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine
CID 90717776
7-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-quinolin-2-one
CID 59473373
4-[2-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]ethyl]benzamide
CID 91526165
6-(3-chlorophenyl)-N-(4-ethoxy-3-methoxyphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 59473185
6-(2,3-dihydro-1H-indol-6-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 59473507
4-[[3-[8-(4-tert-butylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoyl]benzoic acid
CID 90656833
5-[8-(4-ethoxy-3-methoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-1,3-dihydroinden-2-one
CID 158964988
4-[[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]carbamoyl]benzoic acid
CID 11669556

Frequently Asked Questions

What is the IUPAC name of 3-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]anilino]benzoic acid?
The IUPAC name of 3-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]anilino]benzoic acid (CID 68794839) is 3-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]anilino]benzoic acid.
What is the SMILES notation for 3-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]anilino]benzoic acid?
The canonical SMILES for 3-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]anilino]benzoic acid is COc1ccc(Nc2nc(-c3ccc(Nc4cccc(C(=O)O)c4)cc3)cn3ccnc23)cc1OC.
What is the InChIKey of 3-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]anilino]benzoic acid?
The InChIKey is DQFNUZLSHKCWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4/c1-35-23-11-10-21(15-24(23)36-2)30-25-26-28-12-13-32(26)16-22(31-25)17-6-8-19(9-7-17)29-20-5-3-4-18(14-20)27(33)34/h3-16,29H,1-2H3,(H,30,31)(H,33,34).
What are the key properties of 3-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]anilino]benzoic acid?
3-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]anilino]benzoic acid has a molecular weight of 481.51 g/mol, XLogP of 5.60, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]anilino]benzoic acid is sourced from PubChem (CID 68794839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).