4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide

C27H29N7O3S — CID 123463144

IUPAC4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCCOc1cc(C(=O)Nc2ncc(C)s2)ccc1-c1nc(C2CCC3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C27H29N7O3S/c1-3-37-20-12-16(26(36)32-27-30-13-15(2)38-27)5-8-19(20)22-23-24(28)29-10-11-33(23)25(31-22)17-4-6-18-7-9-21(35)34(18)14-17/h5,8,10-13,17-18H,3-4,6-7,9,14H2,1-2H3,(H2,28,29)(H,30,32,36)
InChIKeyJFGCIZGMDWOBAA-UHFFFAOYSA-N
MW531.64 g/mol
LogP4.26
Rot. Bonds6

About 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide

4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 123463144) has the molecular formula C27H29N7O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID123463144
Molecular FormulaC27H29N7O3S
Molecular Weight531.64 g/mol
Exact Mass531.21
IUPAC Name4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCCOc1cc(C(=O)Nc2ncc(C)s2)ccc1-c1nc(C2CCC3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C27H29N7O3S/c1-3-37-20-12-16(26(36)32-27-30-13-15(2)38-27)5-8-19(20)22-23-24(28)29-10-11-33(23)25(31-22)17-4-6-18-7-9-21(35)34(18)14-17/h5,8,10-13,17-18H,3-4,6-7,9,14H2,1-2H3,(H2,28,29)(H,30,32,36)
InChIKeyJFGCIZGMDWOBAA-UHFFFAOYSA-N
XLogP4.26
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 123463144) is 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide is CCOc1cc(C(=O)Nc2ncc(C)s2)ccc1-c1nc(C2CCC3CCC(=O)N3C2)n2ccnc(N)c12.
What is the InChIKey of 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is JFGCIZGMDWOBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3S/c1-3-37-20-12-16(26(36)32-27-30-13-15(2)38-27)5-8-19(20)22-23-24(28)29-10-11-33(23)25(31-22)17-4-6-18-7-9-21(35)34(18)14-17/h5,8,10-13,17-18H,3-4,6-7,9,14H2,1-2H3,(H2,28,29)(H,30,32,36).
What are the key properties of 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 531.64 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 123463144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).