[2-[4-[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]piperazin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetyl] 3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoate

C53H53N11O9 — CID 90766214

IUPAC[2-[4-[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]piperazin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetyl] 3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoate
SMILESCOc1ccc(Nc2nc(-c3cccc(C(=O)OC(=O)C(N4CCC(O)CC4)N4CCN(C(=O)c5cccc(-c6cn7ccnc7c(Nc7ccc(OC)c(OC)c7)n6)c5)CC4)c3)cn3ccnc23)cc1OC
InChIInChI=1S/C53H53N11O9/c1-69-42-13-11-37(29-44(42)71-3)56-46-48-54-17-21-63(48)31-40(58-46)33-7-5-9-35(27-33)51(66)62-25-23-61(24-26-62)50(60-19-15-39(65)16-20-60)53(68)73-52(67)36-10-6-8-34(28-36)41-32-64-22-18-55-49(64)47(59-41)57-38-12-14-43(70-2)45(30-38)72-4/h5-14,17-18,21-22,27-32,39,50,65H,15-16,19-20,23-26H2,1-4H3,(H,56,58)(H,57,59)
InChIKeyVYVXLJTZHGHHBB-UHFFFAOYSA-N
MW988.08 g/mol
LogP6.55
Rot. Bonds15

About [2-[4-[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]piperazin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetyl] 3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoate

[2-[4-[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]piperazin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetyl] 3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoate (PubChem CID 90766214) has the molecular formula C53H53N11O9 and a molecular weight of 988.08 g/mol. Its IUPAC name is [2-[4-[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]piperazin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetyl] 3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoate.

Molecular Properties

Compound Name[2-[4-[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]piperazin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetyl] 3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoate
PubChem CID90766214
Molecular FormulaC53H53N11O9
Molecular Weight988.08 g/mol
Exact Mass987.40
IUPAC Name[2-[4-[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]piperazin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetyl] 3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoate
SMILESCOc1ccc(Nc2nc(-c3cccc(C(=O)OC(=O)C(N4CCC(O)CC4)N4CCN(C(=O)c5cccc(-c6cn7ccnc7c(Nc7ccc(OC)c(OC)c7)n6)c5)CC4)c3)cn3ccnc23)cc1OC
InChIInChI=1S/C53H53N11O9/c1-69-42-13-11-37(29-44(42)71-3)56-46-48-54-17-21-63(48)31-40(58-46)33-7-5-9-35(27-33)51(66)62-25-23-61(24-26-62)50(60-19-15-39(65)16-20-60)53(68)73-52(67)36-10-6-8-34(28-36)41-32-64-22-18-55-49(64)47(59-41)57-38-12-14-43(70-2)45(30-38)72-4/h5-14,17-18,21-22,27-32,39,50,65H,15-16,19-20,23-26H2,1-4H3,(H,56,58)(H,57,59)
InChIKeyVYVXLJTZHGHHBB-UHFFFAOYSA-N
XLogP6.55
TPSA211.75 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.08
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [2-[4-[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]piperazin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetyl] 3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoate with MolForge

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Related Compounds

4-[(3-{8-[(3,4-Dimethoxyphenyl)amino]imidazo[1,2-A]pyrazin-6-Yl}benzoyl)amino]benzoic Acid
CID 44189262
3-{8-[(3,4-Dimethoxyphenyl)amino]imidazo[1,2-A]pyrazin-6-Yl}benzamide
CID 69000930
4-[[3-[8-(3,4-dimethoxyanilino)-1H-imidazo[1,2-a]pyrazin-4-ium-6-yl]benzoyl]amino]benzoic acid
CID 73729047
(S)-N-(2,6-difluorophenyl)-3-(3-(2-(3-(3-(dimethylamino)-2-hydroxypropoxy)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571812
N-(4-carbamoylphenyl)-3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide
CID 44187112
Methyl 4-[[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]benzoate
CID 44187114
3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-N,N-dimethylbenzamide
CID 44188382
3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-N-methylbenzamide
CID 44188551
3-[[3-[8-(3,4-Dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]benzoic acid
CID 44189082
3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[4-(1H-imidazol-2-yl)phenyl]benzamide
CID 44189621
2-[4-[[3-[8-(3,4-Dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]phenyl]acetic acid
CID 44189622
N-(2,6-difluorophenyl)-3-(3-(2-(2-methoxy-4-(4-morpholinopiperidin-1-yl)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571814

Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]piperazin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetyl] 3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoate?
The IUPAC name of [2-[4-[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]piperazin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetyl] 3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoate (CID 90766214) is [2-[4-[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]piperazin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetyl] 3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoate.
What is the SMILES notation for [2-[4-[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]piperazin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetyl] 3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoate?
The canonical SMILES for [2-[4-[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]piperazin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetyl] 3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoate is COc1ccc(Nc2nc(-c3cccc(C(=O)OC(=O)C(N4CCC(O)CC4)N4CCN(C(=O)c5cccc(-c6cn7ccnc7c(Nc7ccc(OC)c(OC)c7)n6)c5)CC4)c3)cn3ccnc23)cc1OC.
What is the InChIKey of [2-[4-[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]piperazin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetyl] 3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoate?
The InChIKey is VYVXLJTZHGHHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H53N11O9/c1-69-42-13-11-37(29-44(42)71-3)56-46-48-54-17-21-63(48)31-40(58-46)33-7-5-9-35(27-33)51(66)62-25-23-61(24-26-62)50(60-19-15-39(65)16-20-60)53(68)73-52(67)36-10-6-8-34(28-36)41-32-64-22-18-55-49(64)47(59-41)57-38-12-14-43(70-2)45(30-38)72-4/h5-14,17-18,21-22,27-32,39,50,65H,15-16,19-20,23-26H2,1-4H3,(H,56,58)(H,57,59).
What are the key properties of [2-[4-[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]piperazin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetyl] 3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoate?
[2-[4-[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]piperazin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetyl] 3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoate has a molecular weight of 988.08 g/mol, XLogP of 6.55, 15 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]piperazin-1-yl]-2-(4-hydroxypiperidin-1-yl)acetyl] 3-[8-(3,4-dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoate is sourced from PubChem (CID 90766214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).