1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one

C₃₀H₃₀N₆O₂ — CID 146177025

About 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one

1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one (PubChem CID 146177025) has the molecular formula C₃₀H₃₀N₆O₂ and a molecular weight of 506.61 g/mol. Its IUPAC name is 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one
• PubChem CID: 146177025
• Molecular Formula: C₃₀H₃₀N₆O₂
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.24
• IUPAC Name: 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn13)N(C(C)C)C2
• InChI: InChI=1S/C30H30N6O2/c1-4-8-25(37)36-21-17-24(35(18-21)19(2)3)27(36)30-33-26(28-29(31)32-15-16-34(28)30)20-11-13-23(14-12-20)38-22-9-6-5-7-10-22/h5-7,9-16,19,21,24,27H,17-18H2,1-3H3,(H2,31,32)/t21?,24-,27?/m0/s1
• InChIKey: NSHFBVUYYCIWAX-BMMPOPSUSA-N
• XLogP: 4.53
• TPSA: 88.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one?

The IUPAC name of 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one (CID 146177025) is 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one?

The canonical SMILES for 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one is CC#CC(=O)N1C2C[C@@H](C1c1nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn13)N(C(C)C)C2.

What is the InChIKey of 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one?

The InChIKey is NSHFBVUYYCIWAX-BMMPOPSUSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-4-8-25(37)36-21-17-24(35(18-21)19(2)3)27(36)30-33-26(28-29(31)32-15-16-34(28)30)20-11-13-23(14-12-20)38-22-9-6-5-7-10-22/h5-7,9-16,19,21,24,27H,17-18H2,1-3H3,(H2,31,32)/t21?,24-,27?/m0/s1.

What are the key properties of 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one?

1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one has a molecular weight of 506.61 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one is sourced from PubChem (CID 146177025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146177025 — identifiers, structure, computed properties (public domain)

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