4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C26H25N7O2 — CID 77105259

IUPAC4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12
InChIInChI=1S/C26H25N7O2/c27-24-23-22(16-4-6-17(7-5-16)26(35)30-20-3-1-2-12-28-20)31-25(32(23)14-13-29-24)18-8-9-19-10-11-21(34)33(19)15-18/h1-7,12-14,18-19H,8-11,15H2,(H2,27,29)(H,28,30,35)/t18-,19+/m1/s1
InChIKeyOYIGNIXJLMTTNI-MOPGFXCFSA-N
MW467.53 g/mol
LogP3.49
Rot. Bonds4

About 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 77105259) has the molecular formula C26H25N7O2 and a molecular weight of 467.53 g/mol. Its IUPAC name is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID77105259
Molecular FormulaC26H25N7O2
Molecular Weight467.53 g/mol
Exact Mass467.21
IUPAC Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12
InChIInChI=1S/C26H25N7O2/c27-24-23-22(16-4-6-17(7-5-16)26(35)30-20-3-1-2-12-28-20)31-25(32(23)14-13-29-24)18-8-9-19-10-11-21(34)33(19)15-18/h1-7,12-14,18-19H,8-11,15H2,(H2,27,29)(H,28,30,35)/t18-,19+/m1/s1
InChIKeyOYIGNIXJLMTTNI-MOPGFXCFSA-N
XLogP3.49
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 77105259) is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12.
What is the InChIKey of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is OYIGNIXJLMTTNI-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H25N7O2/c27-24-23-22(16-4-6-17(7-5-16)26(35)30-20-3-1-2-12-28-20)31-25(32(23)14-13-29-24)18-8-9-19-10-11-21(34)33(19)15-18/h1-7,12-14,18-19H,8-11,15H2,(H2,27,29)(H,28,30,35)/t18-,19+/m1/s1.
What are the key properties of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 467.53 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 77105259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).