4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide

C29H26FN7O2 — CID 146530520

IUPAC4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide
SMILESCC#CC(=O)NC12CCC(c3nc(-c4ccc(C(=O)Nc5cc(F)ccn5)cc4)c4c(N)nccn34)(CC1)C2
InChIInChI=1S/C29H26FN7O2/c1-2-3-22(38)36-29-11-9-28(17-29,10-12-29)27-35-23(24-25(31)33-14-15-37(24)27)18-4-6-19(7-5-18)26(39)34-21-16-20(30)8-13-32-21/h4-8,13-16H,9-12,17H2,1H3,(H2,31,33)(H,36,38)(H,32,34,39)
InChIKeyJXCZOXSAEJVNEB-UHFFFAOYSA-N
MW523.57 g/mol
LogP3.86
Rot. Bonds5

About 4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide

4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide (PubChem CID 146530520) has the molecular formula C29H26FN7O2 and a molecular weight of 523.57 g/mol. Its IUPAC name is 4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide
PubChem CID146530520
Molecular FormulaC29H26FN7O2
Molecular Weight523.57 g/mol
Exact Mass523.21
IUPAC Name4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide
SMILESCC#CC(=O)NC12CCC(c3nc(-c4ccc(C(=O)Nc5cc(F)ccn5)cc4)c4c(N)nccn34)(CC1)C2
InChIInChI=1S/C29H26FN7O2/c1-2-3-22(38)36-29-11-9-28(17-29,10-12-29)27-35-23(24-25(31)33-14-15-37(24)27)18-4-6-19(7-5-18)26(39)34-21-16-20(30)8-13-32-21/h4-8,13-16H,9-12,17H2,1H3,(H2,31,33)(H,36,38)(H,32,34,39)
InChIKeyJXCZOXSAEJVNEB-UHFFFAOYSA-N
XLogP3.86
TPSA127.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide?
The IUPAC name of 4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide (CID 146530520) is 4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide?
The canonical SMILES for 4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide is CC#CC(=O)NC12CCC(c3nc(-c4ccc(C(=O)Nc5cc(F)ccn5)cc4)c4c(N)nccn34)(CC1)C2.
What is the InChIKey of 4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide?
The InChIKey is JXCZOXSAEJVNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O2/c1-2-3-22(38)36-29-11-9-28(17-29,10-12-29)27-35-23(24-25(31)33-14-15-37(24)27)18-4-6-19(7-5-18)26(39)34-21-16-20(30)8-13-32-21/h4-8,13-16H,9-12,17H2,1H3,(H2,31,33)(H,36,38)(H,32,34,39).
What are the key properties of 4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide?
4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide has a molecular weight of 523.57 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[4-(but-2-ynoylamino)-1-bicyclo[2.2.1]heptanyl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-fluoro-2-pyridinyl)benzamide is sourced from PubChem (CID 146530520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).