4-[8-amino-3-[(2S)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide

C33H38N8O2 — CID 71607836

IUPAC4-[8-amino-3-[(2S)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide
SMILESCCCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4C(=O)/C=C/CN4CCCC4)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C33H38N8O2/c1-2-7-23-14-15-35-27(22-23)37-33(43)25-12-10-24(11-13-25)29-30-31(34)36-16-21-41(30)32(38-29)26-8-5-20-40(26)28(42)9-6-19-39-17-3-4-18-39/h6,9-16,21-22,26H,2-5,7-8,17-20H2,1H3,(H2,34,36)(H,35,37,43)/b9-6+/t26-/m0/s1
InChIKeyDPRZLCAQBRKODM-MDRWGITRSA-N
MW578.72 g/mol
LogP4.89
Rot. Bonds9

About 4-[8-amino-3-[(2S)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide

4-[8-amino-3-[(2S)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide (PubChem CID 71607836) has the molecular formula C33H38N8O2 and a molecular weight of 578.72 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide
PubChem CID71607836
Molecular FormulaC33H38N8O2
Molecular Weight578.72 g/mol
Exact Mass578.31
IUPAC Name4-[8-amino-3-[(2S)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide
SMILESCCCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4C(=O)/C=C/CN4CCCC4)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C33H38N8O2/c1-2-7-23-14-15-35-27(22-23)37-33(43)25-12-10-24(11-13-25)29-30-31(34)36-16-21-41(30)32(38-29)26-8-5-20-40(26)28(42)9-6-19-39-17-3-4-18-39/h6,9-16,21-22,26H,2-5,7-8,17-20H2,1H3,(H2,34,36)(H,35,37,43)/b9-6+/t26-/m0/s1
InChIKeyDPRZLCAQBRKODM-MDRWGITRSA-N
XLogP4.89
TPSA121.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.72
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide?
The IUPAC name of 4-[8-amino-3-[(2S)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide (CID 71607836) is 4-[8-amino-3-[(2S)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[8-amino-3-[(2S)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[8-amino-3-[(2S)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide is CCCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4C(=O)/C=C/CN4CCCC4)n4ccnc(N)c34)cc2)c1.
What is the InChIKey of 4-[8-amino-3-[(2S)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide?
The InChIKey is DPRZLCAQBRKODM-MDRWGITRSA-N. The full InChI is InChI=1S/C33H38N8O2/c1-2-7-23-14-15-35-27(22-23)37-33(43)25-12-10-24(11-13-25)29-30-31(34)36-16-21-41(30)32(38-29)26-8-5-20-40(26)28(42)9-6-19-39-17-3-4-18-39/h6,9-16,21-22,26H,2-5,7-8,17-20H2,1H3,(H2,34,36)(H,35,37,43)/b9-6+/t26-/m0/s1.
What are the key properties of 4-[8-amino-3-[(2S)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide?
4-[8-amino-3-[(2S)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide has a molecular weight of 578.72 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(2S)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide is sourced from PubChem (CID 71607836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).