4-[8-amino-3-[1-[4-[[3-[(prop-2-enoylamino)methyl]-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide

C50H44N14O4 — CID 123546043

About 4-[8-amino-3-[1-[4-[[3-[(prop-2-enoylamino)methyl]-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide

4-[8-amino-3-[1-[4-[[3-[(prop-2-enoylamino)methyl]-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide (PubChem CID 123546043) has the molecular formula C50H44N14O4 and a molecular weight of 905.00 g/mol. Its IUPAC name is 4-[8-amino-3-[1-[4-[[3-[(prop-2-enoylamino)methyl]-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[1-[4-[[3-[(prop-2-enoylamino)methyl]-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide
• PubChem CID: 123546043
• Molecular Formula: C50H44N14O4
• Molecular Weight: 905.00 g/mol
• Exact Mass: 904.37
• IUPAC Name: 4-[8-amino-3-[1-[4-[[3-[(prop-2-enoylamino)methyl]-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide
• SMILES: C=CC(=O)NCc1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(NCC#CC(=O)N3CCCCC3c3nc(-c4ccc(C(=O)Nc5ccccn5)cc4C)c4c(N)nccn34)nccn12
• InChI: InChI=1S/C50H44N14O4/c1-3-40(65)57-30-39-60-42(32-15-17-33(18-16-32)49(67)58-37-12-4-7-21-52-37)45-47(56-25-27-63(39)45)55-23-10-14-41(66)62-26-9-6-11-36(62)48-61-43(44-46(51)54-24-28-64(44)48)35-20-19-34(29-31(35)2)50(68)59-38-13-5-8-22-53-38/h3-5,7-8,12-13,15-22,24-25,27-29,36H,1,6,9,11,23,26,30H2,2H3,(H2,51,54)(H,55,56)(H,57,65)(H,52,58,67)(H,53,59,68)
• InChIKey: FKSLVCXUBIYSRW-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 231.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.00
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-[8-amino-3-[1-[4-[[3-[(prop-2-enoylamino)methyl]-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[8-amino-3-[1-[4-[[3-[(prop-2-enoylamino)methyl]-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide (CID 123546043) is 4-[8-amino-3-[1-[4-[[3-[(prop-2-enoylamino)methyl]-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 4-[8-amino-3-[1-[4-[[3-[(prop-2-enoylamino)methyl]-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-[8-amino-3-[1-[4-[[3-[(prop-2-enoylamino)methyl]-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide is C=CC(=O)NCc1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(NCC#CC(=O)N3CCCCC3c3nc(-c4ccc(C(=O)Nc5ccccn5)cc4C)c4c(N)nccn34)nccn12.

What is the InChIKey of 4-[8-amino-3-[1-[4-[[3-[(prop-2-enoylamino)methyl]-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide?

The InChIKey is FKSLVCXUBIYSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44N14O4/c1-3-40(65)57-30-39-60-42(32-15-17-33(18-16-32)49(67)58-37-12-4-7-21-52-37)45-47(56-25-27-63(39)45)55-23-10-14-41(66)62-26-9-6-11-36(62)48-61-43(44-46(51)54-24-28-64(44)48)35-20-19-34(29-31(35)2)50(68)59-38-13-5-8-22-53-38/h3-5,7-8,12-13,15-22,24-25,27-29,36H,1,6,9,11,23,26,30H2,2H3,(H2,51,54)(H,55,56)(H,57,65)(H,52,58,67)(H,53,59,68).

What are the key properties of 4-[8-amino-3-[1-[4-[[3-[(prop-2-enoylamino)methyl]-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide?

4-[8-amino-3-[1-[4-[[3-[(prop-2-enoylamino)methyl]-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide has a molecular weight of 905.00 g/mol, XLogP of 6.26, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[1-[4-[[3-[(prop-2-enoylamino)methyl]-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-8-yl]amino]but-2-ynoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-methyl-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 123546043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).