4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid;methyl 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate

C45H42N8O8 — CID 159410893

IUPAC4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid;methyl 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nccn3c(-c4ccc(OC)c(OC)c4)cnc23)cc1.COc1ccc(-c2cnc3c(NCc4ccc(C(=O)O)cc4)nccn23)cc1OC
InChIInChI=1S/C23H22N4O4.C22H20N4O4/c1-29-19-9-8-17(12-20(19)30-2)18-14-26-22-21(24-10-11-27(18)22)25-13-15-4-6-16(7-5-15)23(28)31-3;1-29-18-8-7-16(11-19(18)30-2)17-13-25-21-20(23-9-10-26(17)21)24-12-14-3-5-15(6-4-14)22(27)28/h4-12,14H,13H2,1-3H3,(H,24,25);3-11,13H,12H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyLOOGZBKUOHZSSJ-UHFFFAOYSA-N
MW822.88 g/mol
LogP7.54
Rot. Bonds14

About 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid;methyl 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate

4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid;methyl 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate (PubChem CID 159410893) has the molecular formula C45H42N8O8 and a molecular weight of 822.88 g/mol. Its IUPAC name is 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid;methyl 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate.

Molecular Properties

Compound Name4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid;methyl 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate
PubChem CID159410893
Molecular FormulaC45H42N8O8
Molecular Weight822.88 g/mol
Exact Mass822.31
IUPAC Name4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid;methyl 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nccn3c(-c4ccc(OC)c(OC)c4)cnc23)cc1.COc1ccc(-c2cnc3c(NCc4ccc(C(=O)O)cc4)nccn23)cc1OC
InChIInChI=1S/C23H22N4O4.C22H20N4O4/c1-29-19-9-8-17(12-20(19)30-2)18-14-26-22-21(24-10-11-27(18)22)25-13-15-4-6-16(7-5-15)23(28)31-3;1-29-18-8-7-16(11-19(18)30-2)17-13-25-21-20(23-9-10-26(17)21)24-12-14-3-5-15(6-4-14)22(27)28/h4-12,14H,13H2,1-3H3,(H,24,25);3-11,13H,12H2,1-2H3,(H,23,24)(H,27,28)
InChIKeyLOOGZBKUOHZSSJ-UHFFFAOYSA-N
XLogP7.54
TPSA184.96 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.88
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid;methyl 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate with MolForge

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Related Compounds

Bay 61-3606
CID 10200390
4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzoic acid
CID 9908131
Syk Inhibitor IV, BAY 61-3606
CID 52949496
N-(2-dimethylamino-ethyl)-4-[3-(4-hydroxy-3-methoxy-phenyl)imidazo [1,2-a]pyrazin-6-yl]benzamide
CID 137120120
2-[4-[4-[2-(1,3-Benzodioxol-5-ylmethylcarbamoyl)imidazo[1,2-a]pyridin-6-yl]phenyl]cyclohexyl]acetic acid
CID 71695671
Sdccgsbi-0633798.P001
CID 44828493
3-[8-acetamido-3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 46943947
N-[3-(3,4-dimethoxyphenyl)-6-[4-(morpholine-4-carbonyl)phenyl]imidazo[1,2-a]pyridin-8-yl]formamide
CID 46948179
N-[3-(4-acetylphenyl)-6-(4-hydroxy-3-methoxyphenyl)imidazo[1,2-a]pyridin-8-yl]formamide
CID 49778359
4-[8-acetamido-3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-6-yl]-N-cyclopropylbenzamide
CID 49791278
2-[3-[4-[3-(Cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]isoindole-1,3-dione
CID 145971568
4-[8-(1,3-benzodioxol-5-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropylbenzamide
CID 57379357

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid;methyl 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate?
The IUPAC name of 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid;methyl 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate (CID 159410893) is 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid;methyl 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate.
What is the SMILES notation for 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid;methyl 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate?
The canonical SMILES for 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid;methyl 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate is COC(=O)c1ccc(CNc2nccn3c(-c4ccc(OC)c(OC)c4)cnc23)cc1.COc1ccc(-c2cnc3c(NCc4ccc(C(=O)O)cc4)nccn23)cc1OC.
What is the InChIKey of 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid;methyl 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate?
The InChIKey is LOOGZBKUOHZSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4.C22H20N4O4/c1-29-19-9-8-17(12-20(19)30-2)18-14-26-22-21(24-10-11-27(18)22)25-13-15-4-6-16(7-5-15)23(28)31-3;1-29-18-8-7-16(11-19(18)30-2)17-13-25-21-20(23-9-10-26(17)21)24-12-14-3-5-15(6-4-14)22(27)28/h4-12,14H,13H2,1-3H3,(H,24,25);3-11,13H,12H2,1-2H3,(H,23,24)(H,27,28).
What are the key properties of 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid;methyl 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate?
4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid;methyl 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate has a molecular weight of 822.88 g/mol, XLogP of 7.54, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoic acid;methyl 4-[[[3-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzoate is sourced from PubChem (CID 159410893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).