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

C49H47N13O2 — CID 123615600

IUPAC5-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(-c3cnc(Nc4ccc(N5CCCCC5)cc4)c4nccn34)ccc21.O=C1NCc2cc(-c3cnc(Nc4ccc(N5CCCCC5)nc4)c4nccn34)ccc21
InChIInChI=1S/C25H24N6O.C24H23N7O/c32-25-21-9-4-17(14-18(21)15-28-25)22-16-27-23(24-26-10-13-31(22)24)29-19-5-7-20(8-6-19)30-11-2-1-3-12-30;32-24-19-6-4-16(12-17(19)13-28-24)20-15-27-22(23-25-8-11-31(20)23)29-18-5-7-21(26-14-18)30-9-2-1-3-10-30/h4-10,13-14,16H,1-3,11-12,15H2,(H,27,29)(H,28,32);4-8,11-12,14-15H,1-3,9-10,13H2,(H,27,29)(H,28,32)
InChIKeyFIWITLVKUUZHPD-UHFFFAOYSA-N
MW850.00 g/mol
LogP8.14
Rot. Bonds8

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

5-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one (PubChem CID 123615600) has the molecular formula C49H47N13O2 and a molecular weight of 850.00 g/mol. Its IUPAC name is 5-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one
PubChem CID123615600
Molecular FormulaC49H47N13O2
Molecular Weight850.00 g/mol
Exact Mass849.40
IUPAC Name5-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(-c3cnc(Nc4ccc(N5CCCCC5)cc4)c4nccn34)ccc21.O=C1NCc2cc(-c3cnc(Nc4ccc(N5CCCCC5)nc4)c4nccn34)ccc21
InChIInChI=1S/C25H24N6O.C24H23N7O/c32-25-21-9-4-17(14-18(21)15-28-25)22-16-27-23(24-26-10-13-31(22)24)29-19-5-7-20(8-6-19)30-11-2-1-3-12-30;32-24-19-6-4-16(12-17(19)13-28-24)20-15-27-22(23-25-8-11-31(20)23)29-18-5-7-21(26-14-18)30-9-2-1-3-10-30/h4-10,13-14,16H,1-3,11-12,15H2,(H,27,29)(H,28,32);4-8,11-12,14-15H,1-3,9-10,13H2,(H,27,29)(H,28,32)
InChIKeyFIWITLVKUUZHPD-UHFFFAOYSA-N
XLogP8.14
TPSA162.01 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.00
LogP ≤ 58.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

N-(2,6-difluorophenyl)-3-[3-[2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 44571813
5-[8-(4-Morpholin-4-yl-phenylamino)-imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydro-isoindol-1-one
CID 57393993
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]-1-N-[4-(trifluoromethyl)pyridin-2-yl]benzene-1,3-dicarboxamide
CID 76901232
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-(1,1-difluoroethyl)-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76901605
(3S)-3-benzyl-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-methyl-2H-isoindol-1-one
CID 131964811
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]-N-(4-cyclopropyl-2-pyridinyl)-2-methylbenzamide
CID 76902375
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]-N-(4-cyano-2-pyridinyl)-2-methylbenzamide
CID 76902754
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]-2-methyl-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77105832
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]-N-isoquinolin-3-ylbenzamide
CID 77107655
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-methyl-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 90283314
4-ethyl-3-(3-imidazo[1,2-a]pyrazin-3-ylphenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 155536370
4-ethyl-3-(3-imidazo[1,2-a]pyrazin-3-ylphenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 155552517

Frequently Asked Questions

What is the IUPAC name of 5-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one (CID 123615600) is 5-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one is O=C1NCc2cc(-c3cnc(Nc4ccc(N5CCCCC5)cc4)c4nccn34)ccc21.O=C1NCc2cc(-c3cnc(Nc4ccc(N5CCCCC5)nc4)c4nccn34)ccc21.
What is the InChIKey of 5-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is FIWITLVKUUZHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O.C24H23N7O/c32-25-21-9-4-17(14-18(21)15-28-25)22-16-27-23(24-26-10-13-31(22)24)29-19-5-7-20(8-6-19)30-11-2-1-3-12-30;32-24-19-6-4-16(12-17(19)13-28-24)20-15-27-22(23-25-8-11-31(20)23)29-18-5-7-21(26-14-18)30-9-2-1-3-10-30/h4-10,13-14,16H,1-3,11-12,15H2,(H,27,29)(H,28,32);4-8,11-12,14-15H,1-3,9-10,13H2,(H,27,29)(H,28,32).
What are the key properties of 5-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one?
5-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 850.00 g/mol, XLogP of 8.14, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(4-piperidin-1-ylanilino)imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one;5-[8-[(6-piperidin-1-yl-3-pyridinyl)amino]imidazo[1,2-a]pyrazin-5-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 123615600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).