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

C32H36N8O3 — CID 71222903

IUPAC4-[8-amino-3-[(3R)-1-[2-(2-methylpropylamino)-2-oxoacetyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide
SMILESCC(C)CNC(=O)C(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C32H36N8O3/c1-19(2)17-36-31(42)32(43)39-14-3-4-24(18-39)29-38-26(27-28(33)35-13-15-40(27)29)21-7-9-22(10-8-21)30(41)37-25-16-23(11-12-34-25)20-5-6-20/h7-13,15-16,19-20,24H,3-6,14,17-18H2,1-2H3,(H2,33,35)(H,36,42)(H,34,37,41)/t24-/m1/s1
InChIKeyYFHCDFDZLUZKOD-XMMPIXPASA-N
MW580.69 g/mol
LogP3.98
Rot. Bonds7

About 4-[8-amino-3-[(3R)-1-[2-(2-methylpropylamino)-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-(2-methylpropylamino)-2-oxoacetyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide (PubChem CID 71222903) has the molecular formula C32H36N8O3 and a molecular weight of 580.69 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R)-1-[2-(2-methylpropylamino)-2-oxoacetyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(3R)-1-[2-(2-methylpropylamino)-2-oxoacetyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide
PubChem CID71222903
Molecular FormulaC32H36N8O3
Molecular Weight580.69 g/mol
Exact Mass580.29
IUPAC Name4-[8-amino-3-[(3R)-1-[2-(2-methylpropylamino)-2-oxoacetyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide
SMILESCC(C)CNC(=O)C(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C32H36N8O3/c1-19(2)17-36-31(42)32(43)39-14-3-4-24(18-39)29-38-26(27-28(33)35-13-15-40(27)29)21-7-9-22(10-8-21)30(41)37-25-16-23(11-12-34-25)20-5-6-20/h7-13,15-16,19-20,24H,3-6,14,17-18H2,1-2H3,(H2,33,35)(H,36,42)(H,34,37,41)/t24-/m1/s1
InChIKeyYFHCDFDZLUZKOD-XMMPIXPASA-N
XLogP3.98
TPSA147.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.69
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R)-1-[2-(2-methylpropylamino)-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-(2-methylpropylamino)-2-oxoacetyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide (CID 71222903) is 4-[8-amino-3-[(3R)-1-[2-(2-methylpropylamino)-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-(2-methylpropylamino)-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-(2-methylpropylamino)-2-oxoacetyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide is CC(C)CNC(=O)C(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3)c3c(N)nccn23)C1.
What is the InChIKey of 4-[8-amino-3-[(3R)-1-[2-(2-methylpropylamino)-2-oxoacetyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide?
The InChIKey is YFHCDFDZLUZKOD-XMMPIXPASA-N. The full InChI is InChI=1S/C32H36N8O3/c1-19(2)17-36-31(42)32(43)39-14-3-4-24(18-39)29-38-26(27-28(33)35-13-15-40(27)29)21-7-9-22(10-8-21)30(41)37-25-16-23(11-12-34-25)20-5-6-20/h7-13,15-16,19-20,24H,3-6,14,17-18H2,1-2H3,(H2,33,35)(H,36,42)(H,34,37,41)/t24-/m1/s1.
What are the key properties of 4-[8-amino-3-[(3R)-1-[2-(2-methylpropylamino)-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-(2-methylpropylamino)-2-oxoacetyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide has a molecular weight of 580.69 g/mol, XLogP of 3.98, 7 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-(2-methylpropylamino)-2-oxoacetyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide is sourced from PubChem (CID 71222903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).