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

C33H40N8O3 — CID 86720319

IUPAC4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide
SMILESCCCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C(=O)/C=C/CN(C)C)n4ccnc(N)c34)cc2OC)c1
InChIInChI=1S/C33H40N8O3/c1-5-9-22-14-15-35-27(20-22)37-33(43)24-13-12-23(21-26(24)44-4)29-30-31(34)36-16-19-41(30)32(38-29)25-10-6-7-18-40(25)28(42)11-8-17-39(2)3/h8,11-16,19-21,25H,5-7,9-10,17-18H2,1-4H3,(H2,34,36)(H,35,37,43)/b11-8+/t25-/m0/s1
InChIKeyFRVMKQJRFUUTGI-HGJFNOKFSA-N
MW596.74 g/mol
LogP4.76
Rot. Bonds10

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

4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide (PubChem CID 86720319) has the molecular formula C33H40N8O3 and a molecular weight of 596.74 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide
PubChem CID86720319
Molecular FormulaC33H40N8O3
Molecular Weight596.74 g/mol
Exact Mass596.32
IUPAC Name4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide
SMILESCCCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C(=O)/C=C/CN(C)C)n4ccnc(N)c34)cc2OC)c1
InChIInChI=1S/C33H40N8O3/c1-5-9-22-14-15-35-27(20-22)37-33(43)24-13-12-23(21-26(24)44-4)29-30-31(34)36-16-19-41(30)32(38-29)25-10-6-7-18-40(25)28(42)11-8-17-39(2)3/h8,11-16,19-21,25H,5-7,9-10,17-18H2,1-4H3,(H2,34,36)(H,35,37,43)/b11-8+/t25-/m0/s1
InChIKeyFRVMKQJRFUUTGI-HGJFNOKFSA-N
XLogP4.76
TPSA130.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.74
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide?
The IUPAC name of 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide (CID 86720319) is 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide is CCCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C(=O)/C=C/CN(C)C)n4ccnc(N)c34)cc2OC)c1.
What is the InChIKey of 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide?
The InChIKey is FRVMKQJRFUUTGI-HGJFNOKFSA-N. The full InChI is InChI=1S/C33H40N8O3/c1-5-9-22-14-15-35-27(20-22)37-33(43)24-13-12-23(21-26(24)44-4)29-30-31(34)36-16-19-41(30)32(38-29)25-10-6-7-18-40(25)28(42)11-8-17-39(2)3/h8,11-16,19-21,25H,5-7,9-10,17-18H2,1-4H3,(H2,34,36)(H,35,37,43)/b11-8+/t25-/m0/s1.
What are the key properties of 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide?
4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide has a molecular weight of 596.74 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide is sourced from PubChem (CID 86720319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).