4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-(3-cyclopropylprop-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide

C84H81FN22O7 — CID 158297079

IUPAC4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-(3-cyclopropylprop-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)c(OC)c2)c2c(N)nccn12.CN(C)C/C=C/C(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(F)ccn3)cc2)c2c(N)nccn12.Nc1nccn2c([C@@H]3CCCN3C(=O)C#CC3CC3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12
InChIInChI=1S/C29H31FN8O2.C28H25N7O2.C27H25N7O3/c1-36(2)15-5-7-24(39)37-16-4-3-6-22(37)28-35-25(26-27(31)33-14-17-38(26)28)19-8-10-20(11-9-19)29(40)34-23-18-21(30)12-13-32-23;29-26-25-24(19-9-11-20(12-10-19)28(37)32-22-5-1-2-14-30-22)33-27(35(25)17-15-31-26)21-4-3-16-34(21)23(36)13-8-18-6-7-18;1-3-7-22(35)33-14-6-8-19(33)26-32-23(24-25(28)30-13-15-34(24)26)17-10-11-18(20(16-17)37-2)27(36)31-21-9-4-5-12-29-21/h5,7-14,17-18,22H,3-4,6,15-16H2,1-2H3,(H2,31,33)(H,32,34,40);1-2,5,9-12,14-15,17-18,21H,3-4,6-7,16H2,(H2,29,31)(H,30,32,37);4-5,9-13,15-16,19H,6,8,14H2,1-2H3,(H2,28,30)(H,29,31,36)/b7-5+;;/t22-;21-;19-/m000/s1
InChIKeyGMAUBNHHWNHIKN-SSXNJIABSA-N
MW1529.72 g/mol
LogP10.96
Rot. Bonds16

About 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-(3-cyclopropylprop-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide

4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-(3-cyclopropylprop-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide (PubChem CID 158297079) has the molecular formula C84H81FN22O7 and a molecular weight of 1529.72 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-(3-cyclopropylprop-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-(3-cyclopropylprop-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide
PubChem CID158297079
Molecular FormulaC84H81FN22O7
Molecular Weight1529.72 g/mol
Exact Mass1528.66
IUPAC Name4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-(3-cyclopropylprop-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)c(OC)c2)c2c(N)nccn12.CN(C)C/C=C/C(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(F)ccn3)cc2)c2c(N)nccn12.Nc1nccn2c([C@@H]3CCCN3C(=O)C#CC3CC3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12
InChIInChI=1S/C29H31FN8O2.C28H25N7O2.C27H25N7O3/c1-36(2)15-5-7-24(39)37-16-4-3-6-22(37)28-35-25(26-27(31)33-14-17-38(26)28)19-8-10-20(11-9-19)29(40)34-23-18-21(30)12-13-32-23;29-26-25-24(19-9-11-20(12-10-19)28(37)32-22-5-1-2-14-30-22)33-27(35(25)17-15-31-26)21-4-3-16-34(21)23(36)13-8-18-6-7-18;1-3-7-22(35)33-14-6-8-19(33)26-32-23(24-25(28)30-13-15-34(24)26)17-10-11-18(20(16-17)37-2)27(36)31-21-9-4-5-12-29-21/h5,7-14,17-18,22H,3-4,6,15-16H2,1-2H3,(H2,31,33)(H,32,34,40);1-2,5,9-12,14-15,17-18,21H,3-4,6-7,16H2,(H2,29,31)(H,30,32,37);4-5,9-13,15-16,19H,6,8,14H2,1-2H3,(H2,28,30)(H,29,31,36)/b7-5+;;/t22-;21-;19-/m000/s1
InChIKeyGMAUBNHHWNHIKN-SSXNJIABSA-N
XLogP10.96
TPSA368.00 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001529.72
LogP ≤ 510.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-(3-cyclopropylprop-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide with MolForge

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Related Compounds

4-[8-amino-3-[(2S)-1-[(E)-4-[[(5S)-5-[8-amino-1-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-but-2-ynoylpyrrolidin-3-yl]methoxy]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide
CID 144831978
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-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71226663
4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridazin-3-ylbenzamide
CID 90186243
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyano-2-pyridinyl)benzamide
CID 71225878
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-[(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-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-but-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 123914394
4-[8-amino-3-[(2S)-1-[(E)-but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71607919
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 126505240
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide
CID 139304195

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-(3-cyclopropylprop-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide?
The IUPAC name of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-(3-cyclopropylprop-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide (CID 158297079) is 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-(3-cyclopropylprop-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-(3-cyclopropylprop-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide?
The canonical SMILES for 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-(3-cyclopropylprop-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide is CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)c(OC)c2)c2c(N)nccn12.CN(C)C/C=C/C(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(F)ccn3)cc2)c2c(N)nccn12.Nc1nccn2c([C@@H]3CCCN3C(=O)C#CC3CC3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12.
What is the InChIKey of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-(3-cyclopropylprop-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide?
The InChIKey is GMAUBNHHWNHIKN-SSXNJIABSA-N. The full InChI is InChI=1S/C29H31FN8O2.C28H25N7O2.C27H25N7O3/c1-36(2)15-5-7-24(39)37-16-4-3-6-22(37)28-35-25(26-27(31)33-14-17-38(26)28)19-8-10-20(11-9-19)29(40)34-23-18-21(30)12-13-32-23;29-26-25-24(19-9-11-20(12-10-19)28(37)32-22-5-1-2-14-30-22)33-27(35(25)17-15-31-26)21-4-3-16-34(21)23(36)13-8-18-6-7-18;1-3-7-22(35)33-14-6-8-19(33)26-32-23(24-25(28)30-13-15-34(24)26)17-10-11-18(20(16-17)37-2)27(36)31-21-9-4-5-12-29-21/h5,7-14,17-18,22H,3-4,6,15-16H2,1-2H3,(H2,31,33)(H,32,34,40);1-2,5,9-12,14-15,17-18,21H,3-4,6-7,16H2,(H2,29,31)(H,30,32,37);4-5,9-13,15-16,19H,6,8,14H2,1-2H3,(H2,28,30)(H,29,31,36)/b7-5+;;/t22-;21-;19-/m000/s1.
What are the key properties of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-(3-cyclopropylprop-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide?
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-(3-cyclopropylprop-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide has a molecular weight of 1529.72 g/mol, XLogP of 10.96, 16 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-(3-cyclopropylprop-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide is sourced from PubChem (CID 158297079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).