4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C55H50N12O4 — CID 142437344

IUPAC4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1C(c2ccnc(NC(=O)c3ccc(-c4nc([C@@H]5CCCN5C(=O)C#CC)n5c(C)cnc(C)c45)cc3)c2)CC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(C)ncc(C)n12
InChIInChI=1S/C55H50N12O4/c1-7-12-47(69)64-28-11-13-42(64)52-62-48(50-34(5)58-30-32(3)65(50)52)36-17-21-39(22-18-36)55(71)61-45-29-40(25-27-57-45)41-23-24-43(67(41)46(68)8-2)53-63-49(51-35(6)59-31-33(4)66(51)53)37-15-19-38(20-16-37)54(70)60-44-14-9-10-26-56-44/h8-10,14-22,25-27,29-31,41-43H,2,11,13,23-24,28H2,1,3-6H3,(H,56,60,70)(H,57,61,71)/t41?,42-,43-/m0/s1
InChIKeyHYDZWTJMVBKPQU-ZLTWWWLTSA-N
MW943.09 g/mol
LogP8.91
Rot. Bonds10

About 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 142437344) has the molecular formula C55H50N12O4 and a molecular weight of 943.09 g/mol. Its IUPAC name is 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID142437344
Molecular FormulaC55H50N12O4
Molecular Weight943.09 g/mol
Exact Mass942.41
IUPAC Name4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1C(c2ccnc(NC(=O)c3ccc(-c4nc([C@@H]5CCCN5C(=O)C#CC)n5c(C)cnc(C)c45)cc3)c2)CC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(C)ncc(C)n12
InChIInChI=1S/C55H50N12O4/c1-7-12-47(69)64-28-11-13-42(64)52-62-48(50-34(5)58-30-32(3)65(50)52)36-17-21-39(22-18-36)55(71)61-45-29-40(25-27-57-45)41-23-24-43(67(41)46(68)8-2)53-63-49(51-35(6)59-31-33(4)66(51)53)37-15-19-38(20-16-37)54(70)60-44-14-9-10-26-56-44/h8-10,14-22,25-27,29-31,41-43H,2,11,13,23-24,28H2,1,3-6H3,(H,56,60,70)(H,57,61,71)/t41?,42-,43-/m0/s1
InChIKeyHYDZWTJMVBKPQU-ZLTWWWLTSA-N
XLogP8.91
TPSA184.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.09
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 142437344) is 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is C=CC(=O)N1C(c2ccnc(NC(=O)c3ccc(-c4nc([C@@H]5CCCN5C(=O)C#CC)n5c(C)cnc(C)c45)cc3)c2)CC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(C)ncc(C)n12.
What is the InChIKey of 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is HYDZWTJMVBKPQU-ZLTWWWLTSA-N. The full InChI is InChI=1S/C55H50N12O4/c1-7-12-47(69)64-28-11-13-42(64)52-62-48(50-34(5)58-30-32(3)65(50)52)36-17-21-39(22-18-36)55(71)61-45-29-40(25-27-57-45)41-23-24-43(67(41)46(68)8-2)53-63-49(51-35(6)59-31-33(4)66(51)53)37-15-19-38(20-16-37)54(70)60-44-14-9-10-26-56-44/h8-10,14-22,25-27,29-31,41-43H,2,11,13,23-24,28H2,1,3-6H3,(H,56,60,70)(H,57,61,71)/t41?,42-,43-/m0/s1.
What are the key properties of 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 943.09 g/mol, XLogP of 8.91, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5,8-dimethylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 142437344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).