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

C31H35N7O3 — CID 90186139

IUPAC4-[8-amino-3-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide
SMILESCCCc1ccnc(NC(=O)c2ccc(-c3nc(C4CCCCN4C(=O)/C=C/COC)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C31H35N7O3/c1-3-7-21-14-15-33-25(20-21)35-31(40)23-12-10-22(11-13-23)27-28-29(32)34-16-18-38(28)30(36-27)24-8-4-5-17-37(24)26(39)9-6-19-41-2/h6,9-16,18,20,24H,3-5,7-8,17,19H2,1-2H3,(H2,32,34)(H,33,35,40)/b9-6+
InChIKeyCYBIQQQSFAZTED-RMKNXTFCSA-N
MW553.67 g/mol
LogP4.83
Rot. Bonds9

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

4-[8-amino-3-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide (PubChem CID 90186139) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is 4-[8-amino-3-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide
PubChem CID90186139
Molecular FormulaC31H35N7O3
Molecular Weight553.67 g/mol
Exact Mass553.28
IUPAC Name4-[8-amino-3-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide
SMILESCCCc1ccnc(NC(=O)c2ccc(-c3nc(C4CCCCN4C(=O)/C=C/COC)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C31H35N7O3/c1-3-7-21-14-15-33-25(20-21)35-31(40)23-12-10-22(11-13-23)27-28-29(32)34-16-18-38(28)30(36-27)24-8-4-5-17-37(24)26(39)9-6-19-41-2/h6,9-16,18,20,24H,3-5,7-8,17,19H2,1-2H3,(H2,32,34)(H,33,35,40)/b9-6+
InChIKeyCYBIQQQSFAZTED-RMKNXTFCSA-N
XLogP4.83
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.67
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[8-amino-3-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide with MolForge

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Related Compounds

4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(4-propyl-2-pyridinyl)benzamide
CID 90186194
4-[8-amino-3-[1-(4-methoxybut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-N-(4-propyl-2-pyridinyl)benzamide
CID 123542418
4-[8-amino-3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide
CID 138709806
4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide
CID 71607802
4-[8-amino-3-[(2S)-1-(4-methoxybut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 123352731
4-[3-[(2S)-1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71513831
4-[8-amino-3-[1-(2-chloropyrimidine-4-carbonyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide
CID 78131228
4-[8-amino-3-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 123273568
4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-ethyl-2-pyridinyl)benzamide
CID 71226325
4-[8-amino-3-[(2S)-1-(4-methoxybut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide
CID 123647266
4-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide
CID 71607624
4-[8-amino-3-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 78131087

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide?
The IUPAC name of 4-[8-amino-3-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide (CID 90186139) is 4-[8-amino-3-[1-[(E)-4-methoxybut-2-enoyl]piperidin-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-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[8-amino-3-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide is CCCc1ccnc(NC(=O)c2ccc(-c3nc(C4CCCCN4C(=O)/C=C/COC)n4ccnc(N)c34)cc2)c1.
What is the InChIKey of 4-[8-amino-3-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide?
The InChIKey is CYBIQQQSFAZTED-RMKNXTFCSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-3-7-21-14-15-33-25(20-21)35-31(40)23-12-10-22(11-13-23)27-28-29(32)34-16-18-38(28)30(36-27)24-8-4-5-17-37(24)26(39)9-6-19-41-2/h6,9-16,18,20,24H,3-5,7-8,17,19H2,1-2H3,(H2,32,34)(H,33,35,40)/b9-6+.
What are the key properties of 4-[8-amino-3-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide?
4-[8-amino-3-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide has a molecular weight of 553.67 g/mol, XLogP of 4.83, 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-[1-[(E)-4-methoxybut-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-propyl-2-pyridinyl)benzamide is sourced from PubChem (CID 90186139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).