3-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methoxy-3-methylphenyl)benzamide

C28H28N6O3 — CID 151876837

IUPAC3-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methoxy-3-methylphenyl)benzamide
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2cccc(C(=O)Nc3ccc(OC)c(C)c3)c2)c2c(N)nccn12
InChIInChI=1S/C28H28N6O3/c1-4-23(35)33-13-6-9-21(33)27-32-24(25-26(29)30-12-14-34(25)27)18-7-5-8-19(16-18)28(36)31-20-10-11-22(37-3)17(2)15-20/h4-5,7-8,10-12,14-16,21H,1,6,9,13H2,2-3H3,(H2,29,30)(H,31,36)/t21-/m0/s1
InChIKeySNWAIKAVEDDKHE-NRFANRHFSA-N
MW496.57 g/mol
LogP4.40
Rot. Bonds6

About 3-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methoxy-3-methylphenyl)benzamide

3-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methoxy-3-methylphenyl)benzamide (PubChem CID 151876837) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is 3-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methoxy-3-methylphenyl)benzamide.

Molecular Properties

Compound Name3-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methoxy-3-methylphenyl)benzamide
PubChem CID151876837
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Name3-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methoxy-3-methylphenyl)benzamide
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2cccc(C(=O)Nc3ccc(OC)c(C)c3)c2)c2c(N)nccn12
InChIInChI=1S/C28H28N6O3/c1-4-23(35)33-13-6-9-21(33)27-32-24(25-26(29)30-12-14-34(25)27)18-7-5-8-19(16-18)28(36)31-20-10-11-22(37-3)17(2)15-20/h4-5,7-8,10-12,14-16,21H,1,6,9,13H2,2-3H3,(H2,29,30)(H,31,36)/t21-/m0/s1
InChIKeySNWAIKAVEDDKHE-NRFANRHFSA-N
XLogP4.40
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methoxy-3-methylphenyl)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 3-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methoxy-3-methylphenyl)benzamide?
The IUPAC name of 3-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methoxy-3-methylphenyl)benzamide (CID 151876837) is 3-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methoxy-3-methylphenyl)benzamide.
What is the SMILES notation for 3-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methoxy-3-methylphenyl)benzamide?
The canonical SMILES for 3-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methoxy-3-methylphenyl)benzamide is C=CC(=O)N1CCC[C@H]1c1nc(-c2cccc(C(=O)Nc3ccc(OC)c(C)c3)c2)c2c(N)nccn12.
What is the InChIKey of 3-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methoxy-3-methylphenyl)benzamide?
The InChIKey is SNWAIKAVEDDKHE-NRFANRHFSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-4-23(35)33-13-6-9-21(33)27-32-24(25-26(29)30-12-14-34(25)27)18-7-5-8-19(16-18)28(36)31-20-10-11-22(37-3)17(2)15-20/h4-5,7-8,10-12,14-16,21H,1,6,9,13H2,2-3H3,(H2,29,30)(H,31,36)/t21-/m0/s1.
What are the key properties of 3-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methoxy-3-methylphenyl)benzamide?
3-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methoxy-3-methylphenyl)benzamide has a molecular weight of 496.57 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methoxy-3-methylphenyl)benzamide is sourced from PubChem (CID 151876837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).