4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(1,3-thiazol-2-yl)benzamide

C25H23N7O3S — CID 129125944

IUPAC4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(1,3-thiazol-2-yl)benzamide
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3nccs3)c(OC)c2)c2c(N)nccn12
InChIInChI=1S/C25H23N7O3S/c1-3-5-19(33)31-11-4-6-17(31)23-29-20(21-22(26)27-9-12-32(21)23)15-7-8-16(18(14-15)35-2)24(34)30-25-28-10-13-36-25/h7-10,12-14,17H,4,6,11H2,1-2H3,(H2,26,27)(H,28,30,34)/t17-/m0/s1
InChIKeyCDFHNEWIEMNZKE-KRWDZBQOSA-N
MW501.57 g/mol
LogP3.38
Rot. Bonds5

About 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(1,3-thiazol-2-yl)benzamide

4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 129125944) has the molecular formula C25H23N7O3S and a molecular weight of 501.57 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(1,3-thiazol-2-yl)benzamide
PubChem CID129125944
Molecular FormulaC25H23N7O3S
Molecular Weight501.57 g/mol
Exact Mass501.16
IUPAC Name4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(1,3-thiazol-2-yl)benzamide
SMILESCC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3nccs3)c(OC)c2)c2c(N)nccn12
InChIInChI=1S/C25H23N7O3S/c1-3-5-19(33)31-11-4-6-17(31)23-29-20(21-22(26)27-9-12-32(21)23)15-7-8-16(18(14-15)35-2)24(34)30-25-28-10-13-36-25/h7-10,12-14,17H,4,6,11H2,1-2H3,(H2,26,27)(H,28,30,34)/t17-/m0/s1
InChIKeyCDFHNEWIEMNZKE-KRWDZBQOSA-N
XLogP3.38
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(1,3-thiazol-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]-2-methoxy-N-(1,3-thiazol-2-yl)benzamide (CID 129125944) is 4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(1,3-thiazol-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]-2-methoxy-N-(1,3-thiazol-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]-2-methoxy-N-(1,3-thiazol-2-yl)benzamide is CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3nccs3)c(OC)c2)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]-2-methoxy-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is CDFHNEWIEMNZKE-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23N7O3S/c1-3-5-19(33)31-11-4-6-17(31)23-29-20(21-22(26)27-9-12-32(21)23)15-7-8-16(18(14-15)35-2)24(34)30-25-28-10-13-36-25/h7-10,12-14,17H,4,6,11H2,1-2H3,(H2,26,27)(H,28,30,34)/t17-/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]-2-methoxy-N-(1,3-thiazol-2-yl)benzamide?
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 501.57 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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]-2-methoxy-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 129125944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).