4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

C28H27N7O2S — CID 86720309

IUPAC4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3nc4c(s3)CCCC4)cc2)c2c(N)nccn12
InChIInChI=1S/C28H27N7O2S/c1-2-6-22(36)34-15-5-8-20(34)26-32-23(24-25(29)30-14-16-35(24)26)17-10-12-18(13-11-17)27(37)33-28-31-19-7-3-4-9-21(19)38-28/h10-14,16,20H,3-5,7-9,15H2,1H3,(H2,29,30)(H,31,33,37)/t20-/m0/s1
InChIKeyBUZDEHYSZBLFHT-FQEVSTJZSA-N
MW525.64 g/mol
LogP4.25
Rot. Bonds4

About 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 86720309) has the molecular formula C28H27N7O2S and a molecular weight of 525.64 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
PubChem CID86720309
Molecular FormulaC28H27N7O2S
Molecular Weight525.64 g/mol
Exact Mass525.19
IUPAC Name4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3nc4c(s3)CCCC4)cc2)c2c(N)nccn12
InChIInChI=1S/C28H27N7O2S/c1-2-6-22(36)34-15-5-8-20(34)26-32-23(24-25(29)30-14-16-35(24)26)17-10-12-18(13-11-17)27(37)33-28-31-19-7-3-4-9-21(19)38-28/h10-14,16,20H,3-5,7-9,15H2,1H3,(H2,29,30)(H,31,33,37)/t20-/m0/s1
InChIKeyBUZDEHYSZBLFHT-FQEVSTJZSA-N
XLogP4.25
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (CID 86720309) is 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3nc4c(s3)CCCC4)cc2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is BUZDEHYSZBLFHT-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H27N7O2S/c1-2-6-22(36)34-15-5-8-20(34)26-32-23(24-25(29)30-14-16-35(24)26)17-10-12-18(13-11-17)27(37)33-28-31-19-7-3-4-9-21(19)38-28/h10-14,16,20H,3-5,7-9,15H2,1H3,(H2,29,30)(H,31,33,37)/t20-/m0/s1.
What are the key properties of 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 525.64 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 86720309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).