4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide

C₂₇H₂₆N₈O₂ — CID 146177217

About 4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide

4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide (PubChem CID 146177217) has the molecular formula C₂₇H₂₆N₈O₂ and a molecular weight of 494.56 g/mol. Its IUPAC name is 4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
• PubChem CID: 146177217
• Molecular Formula: C₂₇H₂₆N₈O₂
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.22
• IUPAC Name: 4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
• SMILES: C=CC(=O)N1C2CN[C@@H](C2)C1c1nc(-c2ccc(C(=O)Nc3cc(C)ccn3)cc2)c2c(N)nccn12
• InChI: InChI=1S/C27H26N8O2/c1-3-21(36)35-18-13-19(31-14-18)23(35)26-33-22(24-25(28)30-10-11-34(24)26)16-4-6-17(7-5-16)27(37)32-20-12-15(2)8-9-29-20/h3-12,18-19,23,31H,1,13-14H2,2H3,(H2,28,30)(H,29,32,37)/t18?,19-,23?/m0/s1
• InChIKey: NWKPXDQKGAWHSG-KPRXVCGWSA-N
• XLogP: 2.73
• TPSA: 130.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide?

The IUPAC name of 4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide (CID 146177217) is 4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide?

The canonical SMILES for 4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide is C=CC(=O)N1C2CN[C@@H](C2)C1c1nc(-c2ccc(C(=O)Nc3cc(C)ccn3)cc2)c2c(N)nccn12.

What is the InChIKey of 4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide?

The InChIKey is NWKPXDQKGAWHSG-KPRXVCGWSA-N. The full InChI is InChI=1S/C27H26N8O2/c1-3-21(36)35-18-13-19(31-14-18)23(35)26-33-22(24-25(28)30-10-11-34(24)26)16-4-6-17(7-5-16)27(37)32-20-12-15(2)8-9-29-20/h3-12,18-19,23,31H,1,13-14H2,2H3,(H2,28,30)(H,29,32,37)/t18?,19-,23?/m0/s1.

What are the key properties of 4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide?

4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide has a molecular weight of 494.56 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(4S)-2-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 146177217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146177217 — identifiers, structure, computed properties (public domain)

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