4-[8-amino-3-[(3R)-1-[2-(3,4-dimethylanilino)-2-oxoacetyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide

About 4-[8-amino-3-[(3R)-1-[2-(3,4-dimethylanilino)-2-oxoacetyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide

4-[8-amino-3-[(3R)-1-[2-(3,4-dimethylanilino)-2-oxoacetyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide (PubChem CID 71223102) has the molecular formula C36H36N8O3 and a molecular weight of 628.74 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R)-1-[2-(3,4-dimethylanilino)-2-oxoacetyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name	4-[8-amino-3-[(3R)-1-[2-(3,4-dimethylanilino)-2-oxoacetyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide
PubChem CID	71223102
Molecular Formula	C36H36N8O3
Molecular Weight	628.74 g/mol
Exact Mass	628.29
IUPAC Name	4-[8-amino-3-[(3R)-1-[2-(3,4-dimethylanilino)-2-oxoacetyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide
SMILES	Cc1ccc(NC(=O)C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C6CC6)ccn5)cc4)c4c(N)nccn34)C2)cc1C
InChI	InChI=1S/C36H36N8O3/c1-21-5-12-28(18-22(21)2)40-35(46)36(47)43-16-3-4-27(20-43)33-42-30(31-32(37)39-15-17-44(31)33)24-8-10-25(11-9-24)34(45)41-29-19-26(13-14-38-29)23-6-7-23/h5,8-15,17-19,23,27H,3-4,6-7,16,20H2,1-2H3,(H2,37,39)(H,40,46)(H,38,41,45)/t27-/m1/s1
InChIKey	UKJOACITVMWWIC-HHHXNRCGSA-N
XLogP	5.46
TPSA	147.61 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.74
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
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)-1-[2-(3,4-dimethylanilino)-2-oxoacetyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide?

The IUPAC name of 4-[8-amino-3-[(3R)-1-[2-(3,4-dimethylanilino)-2-oxoacetyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide (CID 71223102) is 4-[8-amino-3-[(3R)-1-[2-(3,4-dimethylanilino)-2-oxoacetyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide.

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

The canonical SMILES for 4-[8-amino-3-[(3R)-1-[2-(3,4-dimethylanilino)-2-oxoacetyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide is Cc1ccc(NC(=O)C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C6CC6)ccn5)cc4)c4c(N)nccn34)C2)cc1C.

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

The InChIKey is UKJOACITVMWWIC-HHHXNRCGSA-N. The full InChI is InChI=1S/C36H36N8O3/c1-21-5-12-28(18-22(21)2)40-35(46)36(47)43-16-3-4-27(20-43)33-42-30(31-32(37)39-15-17-44(31)33)24-8-10-25(11-9-24)34(45)41-29-19-26(13-14-38-29)23-6-7-23/h5,8-15,17-19,23,27H,3-4,6-7,16,20H2,1-2H3,(H2,37,39)(H,40,46)(H,38,41,45)/t27-/m1/s1.

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

4-[8-amino-3-[(3R)-1-[2-(3,4-dimethylanilino)-2-oxoacetyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide has a molecular weight of 628.74 g/mol, XLogP of 5.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(3R)-1-[2-(3,4-dimethylanilino)-2-oxoacetyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide is sourced from PubChem (CID 71223102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).