4-[8-amino-3-[(3R,6S)-6-methyl-1-(2-oxobutanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide

About 4-[8-amino-3-[(3R,6S)-6-methyl-1-(2-oxobutanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide

4-[8-amino-3-[(3R,6S)-6-methyl-1-(2-oxobutanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide (PubChem CID 90323762) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R,6S)-6-methyl-1-(2-oxobutanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name	4-[8-amino-3-[(3R,6S)-6-methyl-1-(2-oxobutanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
PubChem CID	90323762
Molecular Formula	C29H31N7O3
Molecular Weight	525.61 g/mol
Exact Mass	525.25
IUPAC Name	4-[8-amino-3-[(3R,6S)-6-methyl-1-(2-oxobutanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
SMILES	CCC(=O)C(=O)N1C[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)c3c(N)nccn23)CC[C@@H]1C
InChI	InChI=1S/C29H31N7O3/c1-4-22(37)29(39)36-16-21(6-5-18(36)3)27-34-24(25-26(30)32-13-14-35(25)27)19-7-9-20(10-8-19)28(38)33-23-15-17(2)11-12-31-23/h7-15,18,21H,4-6,16H2,1-3H3,(H2,30,32)(H,31,33,38)/t18-,21+/m0/s1
InChIKey	COIGUNZVVFAKMC-GHTZIAJQSA-N
XLogP	4.01
TPSA	135.58 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R,6S)-6-methyl-1-(2-oxobutanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide?

The IUPAC name of 4-[8-amino-3-[(3R,6S)-6-methyl-1-(2-oxobutanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide (CID 90323762) is 4-[8-amino-3-[(3R,6S)-6-methyl-1-(2-oxobutanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[8-amino-3-[(3R,6S)-6-methyl-1-(2-oxobutanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide?

The canonical SMILES for 4-[8-amino-3-[(3R,6S)-6-methyl-1-(2-oxobutanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide is CCC(=O)C(=O)N1C[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)c3c(N)nccn23)CC[C@@H]1C.

What is the InChIKey of 4-[8-amino-3-[(3R,6S)-6-methyl-1-(2-oxobutanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide?

The InChIKey is COIGUNZVVFAKMC-GHTZIAJQSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-4-22(37)29(39)36-16-21(6-5-18(36)3)27-34-24(25-26(30)32-13-14-35(25)27)19-7-9-20(10-8-19)28(38)33-23-15-17(2)11-12-31-23/h7-15,18,21H,4-6,16H2,1-3H3,(H2,30,32)(H,31,33,38)/t18-,21+/m0/s1.

What are the key properties of 4-[8-amino-3-[(3R,6S)-6-methyl-1-(2-oxobutanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide?

4-[8-amino-3-[(3R,6S)-6-methyl-1-(2-oxobutanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide has a molecular weight of 525.61 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(3R,6S)-6-methyl-1-(2-oxobutanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 90323762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).