4-[8-amino-3-[(6S)-5-but-2-ynyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]benzamide

C33H36FN9O — CID 175935982

About 4-[8-amino-3-[(6S)-5-but-2-ynyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]benzamide

4-[8-amino-3-[(6S)-5-but-2-ynyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]benzamide (PubChem CID 175935982) has the molecular formula C33H36FN9O and a molecular weight of 593.71 g/mol. Its IUPAC name is 4-[8-amino-3-[(6S)-5-but-2-ynyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[(6S)-5-but-2-ynyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]benzamide
• PubChem CID: 175935982
• Molecular Formula: C33H36FN9O
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.30
• IUPAC Name: 4-[8-amino-3-[(6S)-5-but-2-ynyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]benzamide
• SMILES: CC#CCN1CC2(CC2)C[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(N4CCN(C)CC4)ccn3)cc2F)c2c(N)nccn12
• InChI: InChI=1S/C33H36FN9O/c1-3-4-12-42-21-33(8-9-33)20-26(42)31-39-28(29-30(35)37-11-13-43(29)31)24-6-5-22(18-25(24)34)32(44)38-27-19-23(7-10-36-27)41-16-14-40(2)15-17-41/h5-7,10-11,13,18-19,26H,8-9,12,14-17,20-21H2,1-2H3,(H2,35,37)(H,36,38,44)/t26-/m0/s1
• InChIKey: IQEZHQGEZVFZBO-SANMLTNESA-N
• XLogP: 4.07
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(6S)-5-but-2-ynyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[8-amino-3-[(6S)-5-but-2-ynyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]benzamide (CID 175935982) is 4-[8-amino-3-[(6S)-5-but-2-ynyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[8-amino-3-[(6S)-5-but-2-ynyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[8-amino-3-[(6S)-5-but-2-ynyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]benzamide is CC#CCN1CC2(CC2)C[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(N4CCN(C)CC4)ccn3)cc2F)c2c(N)nccn12.

What is the InChIKey of 4-[8-amino-3-[(6S)-5-but-2-ynyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]benzamide?

The InChIKey is IQEZHQGEZVFZBO-SANMLTNESA-N. The full InChI is InChI=1S/C33H36FN9O/c1-3-4-12-42-21-33(8-9-33)20-26(42)31-39-28(29-30(35)37-11-13-43(29)31)24-6-5-22(18-25(24)34)32(44)38-27-19-23(7-10-36-27)41-16-14-40(2)15-17-41/h5-7,10-11,13,18-19,26H,8-9,12,14-17,20-21H2,1-2H3,(H2,35,37)(H,36,38,44)/t26-/m0/s1.

What are the key properties of 4-[8-amino-3-[(6S)-5-but-2-ynyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]benzamide?

4-[8-amino-3-[(6S)-5-but-2-ynyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]benzamide has a molecular weight of 593.71 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(6S)-5-but-2-ynyl-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 175935982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).