4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-[(5S)-5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]-2-pyridinyl]benzamide

C53H51N15O4 — CID 137435812

IUPAC4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-[(5S)-5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]-2-pyridinyl]benzamide
SMILESC=CC(=O)N1CC(c2ccnc(NC(=O)c3ccc(-c4nc([C@@H]5CCCN5C(=O)/C=C/CN(C)C)n5ccnc(N)c45)cc3)c2)C[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C53H51N15O4/c1-4-42(69)68-31-37(29-39(68)51-63-45(47-49(55)59-24-28-67(47)51)33-12-16-34(17-13-33)52(71)60-40-10-5-6-21-56-40)36-20-22-57-41(30-36)61-53(72)35-18-14-32(15-19-35)44-46-48(54)58-23-27-66(46)50(62-44)38-9-7-26-65(38)43(70)11-8-25-64(2)3/h4-6,8,10-24,27-28,30,37-39H,1,7,9,25-26,29,31H2,2-3H3,(H2,54,58)(H2,55,59)(H,56,60,71)(H,57,61,72)/b11-8+/t37?,38-,39-/m0/s1
InChIKeyYKIKZZNGEGTBNH-LSCJIOGTSA-N
MW962.09 g/mol
LogP6.59
Rot. Bonds13

About 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-[(5S)-5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]-2-pyridinyl]benzamide

4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-[(5S)-5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]-2-pyridinyl]benzamide (PubChem CID 137435812) has the molecular formula C53H51N15O4 and a molecular weight of 962.09 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-[(5S)-5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-[(5S)-5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]-2-pyridinyl]benzamide
PubChem CID137435812
Molecular FormulaC53H51N15O4
Molecular Weight962.09 g/mol
Exact Mass961.42
IUPAC Name4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-[(5S)-5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]-2-pyridinyl]benzamide
SMILESC=CC(=O)N1CC(c2ccnc(NC(=O)c3ccc(-c4nc([C@@H]5CCCN5C(=O)/C=C/CN(C)C)n5ccnc(N)c45)cc3)c2)C[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C53H51N15O4/c1-4-42(69)68-31-37(29-39(68)51-63-45(47-49(55)59-24-28-67(47)51)33-12-16-34(17-13-33)52(71)60-40-10-5-6-21-56-40)36-20-22-57-41(30-36)61-53(72)35-18-14-32(15-19-35)44-46-48(54)58-23-27-66(46)50(62-44)38-9-7-26-65(38)43(70)11-8-25-64(2)3/h4-6,8,10-24,27-28,30,37-39H,1,7,9,25-26,29,31H2,2-3H3,(H2,54,58)(H2,55,59)(H,56,60,71)(H,57,61,72)/b11-8+/t37?,38-,39-/m0/s1
InChIKeyYKIKZZNGEGTBNH-LSCJIOGTSA-N
XLogP6.59
TPSA240.26 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.09
LogP ≤ 56.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-[(5S)-5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]-2-pyridinyl]benzamide with MolForge

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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]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-[(5S)-5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-[(5S)-5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]-2-pyridinyl]benzamide (CID 137435812) is 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-[(5S)-5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-[(5S)-5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-[(5S)-5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]-2-pyridinyl]benzamide is C=CC(=O)N1CC(c2ccnc(NC(=O)c3ccc(-c4nc([C@@H]5CCCN5C(=O)/C=C/CN(C)C)n5ccnc(N)c45)cc3)c2)C[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-[(5S)-5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]-2-pyridinyl]benzamide?
The InChIKey is YKIKZZNGEGTBNH-LSCJIOGTSA-N. The full InChI is InChI=1S/C53H51N15O4/c1-4-42(69)68-31-37(29-39(68)51-63-45(47-49(55)59-24-28-67(47)51)33-12-16-34(17-13-33)52(71)60-40-10-5-6-21-56-40)36-20-22-57-41(30-36)61-53(72)35-18-14-32(15-19-35)44-46-48(54)58-23-27-66(46)50(62-44)38-9-7-26-65(38)43(70)11-8-25-64(2)3/h4-6,8,10-24,27-28,30,37-39H,1,7,9,25-26,29,31H2,2-3H3,(H2,54,58)(H2,55,59)(H,56,60,71)(H,57,61,72)/b11-8+/t37?,38-,39-/m0/s1.
What are the key properties of 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-[(5S)-5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]-2-pyridinyl]benzamide?
4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-[(5S)-5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]-2-pyridinyl]benzamide has a molecular weight of 962.09 g/mol, XLogP of 6.59, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-[(5S)-5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 137435812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).