4-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzamide;4-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]benzamide

C47H47N13O2 — CID 123992719

IUPAC4-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzamide;4-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]benzamide
SMILESNC(=O)c1ccc(-c2cnc(Nc3ccc(N4CCCCC4)cc3)c3nccn23)cc1.NC(=O)c1ccc(-c2cnc(Nc3ccc(N4CCCCC4)nc3)c3nccn23)cc1
InChIInChI=1S/C24H24N6O.C23H23N7O/c25-22(31)18-6-4-17(5-7-18)21-16-27-23(24-26-12-15-30(21)24)28-19-8-10-20(11-9-19)29-13-2-1-3-14-29;24-21(31)17-6-4-16(5-7-17)19-15-27-22(23-25-10-13-30(19)23)28-18-8-9-20(26-14-18)29-11-2-1-3-12-29/h4-12,15-16H,1-3,13-14H2,(H2,25,31)(H,27,28);4-10,13-15H,1-3,11-12H2,(H2,24,31)(H,27,28)
InChIKeyADVPVKRYSGKYQT-UHFFFAOYSA-N
MW825.98 g/mol
LogP7.85
Rot. Bonds10

About 4-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzamide;4-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]benzamide

4-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzamide;4-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]benzamide (PubChem CID 123992719) has the molecular formula C47H47N13O2 and a molecular weight of 825.98 g/mol. Its IUPAC name is 4-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzamide;4-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]benzamide.

Molecular Properties

Compound Name4-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzamide;4-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]benzamide
PubChem CID123992719
Molecular FormulaC47H47N13O2
Molecular Weight825.98 g/mol
Exact Mass825.40
IUPAC Name4-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzamide;4-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]benzamide
SMILESNC(=O)c1ccc(-c2cnc(Nc3ccc(N4CCCCC4)cc3)c3nccn23)cc1.NC(=O)c1ccc(-c2cnc(Nc3ccc(N4CCCCC4)nc3)c3nccn23)cc1
InChIInChI=1S/C24H24N6O.C23H23N7O/c25-22(31)18-6-4-17(5-7-18)21-16-27-23(24-26-12-15-30(21)24)28-19-8-10-20(11-9-19)29-13-2-1-3-14-29;24-21(31)17-6-4-16(5-7-17)19-15-27-22(23-25-10-13-30(19)23)28-18-8-9-20(26-14-18)29-11-2-1-3-12-29/h4-12,15-16H,1-3,13-14H2,(H2,25,31)(H,27,28);4-10,13-15H,1-3,11-12H2,(H2,24,31)(H,27,28)
InChIKeyADVPVKRYSGKYQT-UHFFFAOYSA-N
XLogP7.85
TPSA189.99 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.98
LogP ≤ 57.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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CID 11397050
{4-[9-Phenyl-2-(quinolin-3-ylamino)-9H-purin-6-ylamino]-phenyl}-piperidin-1-yl-methanone
CID 24762176
4-Tert-Butyl-N-[6-(1h-Imidazol-1-Yl)imidazo[1,2-A]pyridin-2-Yl]benzamide
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N-(4-{5-[3-(Acetylamino)phenyl]-2-(2-Aminopyridin-3-Yl)-3h-Imidazo[4,5-B]pyridin-3-Yl}benzyl)-3-Fluorobenzamide
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US9718828, Example, 486
CID 71226521
4-(8-amino-3-((6R,8aS)-octahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902377
4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl) imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 77105257
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77106038
4-[3-[(7R,9aS)-2-benzoyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77107458
US9758524, Example 93
CID 71607919

Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzamide;4-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]benzamide?
The IUPAC name of 4-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzamide;4-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]benzamide (CID 123992719) is 4-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzamide;4-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]benzamide.
What is the SMILES notation for 4-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzamide;4-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]benzamide?
The canonical SMILES for 4-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzamide;4-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]benzamide is NC(=O)c1ccc(-c2cnc(Nc3ccc(N4CCCCC4)cc3)c3nccn23)cc1.NC(=O)c1ccc(-c2cnc(Nc3ccc(N4CCCCC4)nc3)c3nccn23)cc1.
What is the InChIKey of 4-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzamide;4-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]benzamide?
The InChIKey is ADVPVKRYSGKYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O.C23H23N7O/c25-22(31)18-6-4-17(5-7-18)21-16-27-23(24-26-12-15-30(21)24)28-19-8-10-20(11-9-19)29-13-2-1-3-14-29;24-21(31)17-6-4-16(5-7-17)19-15-27-22(23-25-10-13-30(19)23)28-18-8-9-20(26-14-18)29-11-2-1-3-12-29/h4-12,15-16H,1-3,13-14H2,(H2,25,31)(H,27,28);4-10,13-15H,1-3,11-12H2,(H2,24,31)(H,27,28).
What are the key properties of 4-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzamide;4-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]benzamide?
4-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzamide;4-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]benzamide has a molecular weight of 825.98 g/mol, XLogP of 7.85, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzamide;4-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]benzamide is sourced from PubChem (CID 123992719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).