4-[8-amino-3-(oxan-4-yl)-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C31H28N6O2 — CID 89387381

IUPAC4-[8-amino-3-(oxan-4-yl)-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESNc1ncc(/C=C/c2ccccc2)n2c(C3CCOCC3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12
InChIInChI=1S/C31H28N6O2/c32-29-28-27(22-10-12-24(13-11-22)31(38)35-26-8-4-5-17-33-26)36-30(23-15-18-39-19-16-23)37(28)25(20-34-29)14-9-21-6-2-1-3-7-21/h1-14,17,20,23H,15-16,18-19H2,(H2,32,34)(H,33,35,38)/b14-9+
InChIKeyYAQFJLSWFSUMIF-NTEUORMPSA-N
MW516.61 g/mol
LogP5.69
Rot. Bonds6

About 4-[8-amino-3-(oxan-4-yl)-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[8-amino-3-(oxan-4-yl)-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 89387381) has the molecular formula C31H28N6O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is 4-[8-amino-3-(oxan-4-yl)-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[8-amino-3-(oxan-4-yl)-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID89387381
Molecular FormulaC31H28N6O2
Molecular Weight516.61 g/mol
Exact Mass516.23
IUPAC Name4-[8-amino-3-(oxan-4-yl)-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESNc1ncc(/C=C/c2ccccc2)n2c(C3CCOCC3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12
InChIInChI=1S/C31H28N6O2/c32-29-28-27(22-10-12-24(13-11-22)31(38)35-26-8-4-5-17-33-26)36-30(23-15-18-39-19-16-23)37(28)25(20-34-29)14-9-21-6-2-1-3-7-21/h1-14,17,20,23H,15-16,18-19H2,(H2,32,34)(H,33,35,38)/b14-9+
InChIKeyYAQFJLSWFSUMIF-NTEUORMPSA-N
XLogP5.69
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 55.69
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-(oxan-4-yl)-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[8-amino-3-(oxan-4-yl)-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 89387381) is 4-[8-amino-3-(oxan-4-yl)-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[8-amino-3-(oxan-4-yl)-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[8-amino-3-(oxan-4-yl)-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is Nc1ncc(/C=C/c2ccccc2)n2c(C3CCOCC3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12.
What is the InChIKey of 4-[8-amino-3-(oxan-4-yl)-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is YAQFJLSWFSUMIF-NTEUORMPSA-N. The full InChI is InChI=1S/C31H28N6O2/c32-29-28-27(22-10-12-24(13-11-22)31(38)35-26-8-4-5-17-33-26)36-30(23-15-18-39-19-16-23)37(28)25(20-34-29)14-9-21-6-2-1-3-7-21/h1-14,17,20,23H,15-16,18-19H2,(H2,32,34)(H,33,35,38)/b14-9+.
What are the key properties of 4-[8-amino-3-(oxan-4-yl)-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
4-[8-amino-3-(oxan-4-yl)-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 516.61 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-(oxan-4-yl)-5-[(E)-2-phenylethenyl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 89387381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).