4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclobutyl-2-pyridinyl)benzamide

C30H31N7O2 — CID 123393192

IUPAC4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclobutyl-2-pyridinyl)benzamide
SMILESNc1nccn2c(C3CCC4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C5CCC5)ccn4)cc3)c12
InChIInChI=1S/C30H31N7O2/c31-28-27-26(35-29(36(27)15-14-33-28)22-8-9-23-10-11-25(38)37(23)17-22)19-4-6-20(7-5-19)30(39)34-24-16-21(12-13-32-24)18-2-1-3-18/h4-7,12-16,18,22-23H,1-3,8-11,17H2,(H2,31,33)(H,32,34,39)
InChIKeyRJDUMQKZLXLIKK-UHFFFAOYSA-N
MW521.63 g/mol
LogP4.76
Rot. Bonds5

About 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclobutyl-2-pyridinyl)benzamide

4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclobutyl-2-pyridinyl)benzamide (PubChem CID 123393192) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclobutyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclobutyl-2-pyridinyl)benzamide
PubChem CID123393192
Molecular FormulaC30H31N7O2
Molecular Weight521.63 g/mol
Exact Mass521.25
IUPAC Name4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclobutyl-2-pyridinyl)benzamide
SMILESNc1nccn2c(C3CCC4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C5CCC5)ccn4)cc3)c12
InChIInChI=1S/C30H31N7O2/c31-28-27-26(35-29(36(27)15-14-33-28)22-8-9-23-10-11-25(38)37(23)17-22)19-4-6-20(7-5-19)30(39)34-24-16-21(12-13-32-24)18-2-1-3-18/h4-7,12-16,18,22-23H,1-3,8-11,17H2,(H2,31,33)(H,32,34,39)
InChIKeyRJDUMQKZLXLIKK-UHFFFAOYSA-N
XLogP4.76
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclobutyl-2-pyridinyl)benzamide with MolForge

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Related Compounds

4-[8-amino-3-[(6S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 90296326
4-[8-amino-3-[(6R,8aR)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 90296327
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-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide
CID 90316500
cis-(1S,3R)-3-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
CID 121455891
4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(5-cyclopropyl-1-methylpyrazol-3-yl)benzamide
CID 123412966
4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzamide
CID 123582592
4-[8-amino-3-[6-methyl-1-(piperidine-1-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide
CID 71222666
(6R,8aS)-6-[1-(4-acetylphenyl)-8-aminoimidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 121456555
4-[8-amino-3-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide
CID 71223110
5-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide
CID 123880420
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-[3-methyl-4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 76901049
4-[8-amino-3-(4-oxo-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 123353511

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclobutyl-2-pyridinyl)benzamide?
The IUPAC name of 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclobutyl-2-pyridinyl)benzamide (CID 123393192) is 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclobutyl-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclobutyl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclobutyl-2-pyridinyl)benzamide is Nc1nccn2c(C3CCC4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C5CCC5)ccn4)cc3)c12.
What is the InChIKey of 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclobutyl-2-pyridinyl)benzamide?
The InChIKey is RJDUMQKZLXLIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O2/c31-28-27-26(35-29(36(27)15-14-33-28)22-8-9-23-10-11-25(38)37(23)17-22)19-4-6-20(7-5-19)30(39)34-24-16-21(12-13-32-24)18-2-1-3-18/h4-7,12-16,18,22-23H,1-3,8-11,17H2,(H2,31,33)(H,32,34,39).
What are the key properties of 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclobutyl-2-pyridinyl)benzamide?
4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclobutyl-2-pyridinyl)benzamide has a molecular weight of 521.63 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclobutyl-2-pyridinyl)benzamide is sourced from PubChem (CID 123393192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).