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

C53H46N12O4 — CID 142437354

About 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5-methylimidazo[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-methylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 142437354) has the molecular formula C53H46N12O4 and a molecular weight of 915.03 g/mol. Its IUPAC name is 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• PubChem CID: 142437354
• Molecular Formula: C53H46N12O4
• Molecular Weight: 915.03 g/mol
• Exact Mass: 914.38
• IUPAC Name: 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• SMILES: C=CC(=O)N1C(c2ccnc(NC(=O)c3ccc(-c4nc([C@@H]5CCCN5C(=O)C#CC)n5c(C)cncc45)cc3)c2)CC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2cncc(C)n12
• InChI: InChI=1S/C53H46N12O4/c1-5-10-47(67)62-26-9-11-40(62)50-60-48(42-30-54-28-32(3)63(42)50)34-15-19-37(20-16-34)53(69)59-45-27-38(23-25-57-45)39-21-22-41(65(39)46(66)6-2)51-61-49(43-31-55-29-33(4)64(43)51)35-13-17-36(18-14-35)52(68)58-44-12-7-8-24-56-44/h6-8,12-20,23-25,27-31,39-41H,2,9,11,21-22,26H2,1,3-4H3,(H,56,58,68)(H,57,59,69)/t39?,40-,41-/m0/s1
• InChIKey: LVEKSELUVPXSHQ-YHASFJITSA-N
• XLogP: 8.30
• TPSA: 184.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.03
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5-methylimidazo[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-methylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 142437354) is 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5-methylimidazo[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-methylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5-methylimidazo[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-methylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5-methylimidazo[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)cncc45)cc3)c2)CC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2cncc(C)n12.

What is the InChIKey of 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The InChIKey is LVEKSELUVPXSHQ-YHASFJITSA-N. The full InChI is InChI=1S/C53H46N12O4/c1-5-10-47(67)62-26-9-11-40(62)50-60-48(42-30-54-28-32(3)63(42)50)34-15-19-37(20-16-34)53(69)59-45-27-38(23-25-57-45)39-21-22-41(65(39)46(66)6-2)51-61-49(43-31-55-29-33(4)64(43)51)35-13-17-36(18-14-35)52(68)58-44-12-7-8-24-56-44/h6-8,12-20,23-25,27-31,39-41H,2,9,11,21-22,26H2,1,3-4H3,(H,56,58,68)(H,57,59,69)/t39?,40-,41-/m0/s1.

What are the key properties of 4-[3-[(2S)-5-[2-[[4-[3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5-methylimidazo[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-methylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 915.03 g/mol, XLogP of 8.30, 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-methylimidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl]-1-prop-2-enoylpyrrolidin-2-yl]-5-methylimidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 142437354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).