4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;sulfane

C22H23N7OS — CID 165008323

IUPAC4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;sulfane
SMILESNc1nccn2c([C@@H]3CCCN3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12.S
InChIInChI=1S/C22H21N7O.H2S/c23-20-19-18(28-21(16-4-3-11-24-16)29(19)13-12-26-20)14-6-8-15(9-7-14)22(30)27-17-5-1-2-10-25-17;/h1-2,5-10,12-13,16,24H,3-4,11H2,(H2,23,26)(H,25,27,30);1H2/t16-;/m0./s1
InChIKeyJHQJOEURTQWVJD-NTISSMGPSA-N
MW433.54 g/mol
LogP3.16
Rot. Bonds4

About 4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;sulfane

4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;sulfane (PubChem CID 165008323) has the molecular formula C22H23N7OS and a molecular weight of 433.54 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;sulfane.

Molecular Properties

Compound Name4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;sulfane
PubChem CID165008323
Molecular FormulaC22H23N7OS
Molecular Weight433.54 g/mol
Exact Mass433.17
IUPAC Name4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;sulfane
SMILESNc1nccn2c([C@@H]3CCCN3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12.S
InChIInChI=1S/C22H21N7O.H2S/c23-20-19-18(28-21(16-4-3-11-24-16)29(19)13-12-26-20)14-6-8-15(9-7-14)22(30)27-17-5-1-2-10-25-17;/h1-2,5-10,12-13,16,24H,3-4,11H2,(H2,23,26)(H,25,27,30);1H2/t16-;/m0./s1
InChIKeyJHQJOEURTQWVJD-NTISSMGPSA-N
XLogP3.16
TPSA110.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[8-amino-3-[(3R)-morpholin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71225955
4-(8-amino-3-piperidin-2-ylimidazo[1,5-a]pyrazin-1-yl)-N-pyridazin-3-ylbenzamide
CID 71226584
4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;benzyl (2S)-2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate
CID 159366533
4-(8-amino-3-pyrrolidin-2-ylimidazo[1,5-a]pyrazin-1-yl)-N-(5-methyl-2-pyridinyl)benzamide;ethane
CID 145306186
4-(8-amino-3-piperidin-2-ylimidazo[1,5-a]pyrazin-1-yl)-N-(4-fluoro-2-pyridinyl)benzamide
CID 71226257
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;(2,5-dioxopyrrolidin-1-yl) but-2-ynoate
CID 157361227
[2-[[4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzoyl]amino]-4-pyridinyl] but-2-ynoate
CID 146369455
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;but-2-ynoic acid;deuterioethyne;1-hydroxypyrrolidine-2,5-dione
CID 159651881
4-[8-amino-3-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 139581779
4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71226663
4-[8-amino-3-[(2S)-1-[(E)-but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71607919
4-[8-amino-3-[(2S)-1-but-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 123914394

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;sulfane?
The IUPAC name of 4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;sulfane (CID 165008323) is 4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;sulfane.
What is the SMILES notation for 4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;sulfane?
The canonical SMILES for 4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;sulfane is Nc1nccn2c([C@@H]3CCCN3)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12.S.
What is the InChIKey of 4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;sulfane?
The InChIKey is JHQJOEURTQWVJD-NTISSMGPSA-N. The full InChI is InChI=1S/C22H21N7O.H2S/c23-20-19-18(28-21(16-4-3-11-24-16)29(19)13-12-26-20)14-6-8-15(9-7-14)22(30)27-17-5-1-2-10-25-17;/h1-2,5-10,12-13,16,24H,3-4,11H2,(H2,23,26)(H,25,27,30);1H2/t16-;/m0./s1.
What are the key properties of 4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;sulfane?
4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;sulfane has a molecular weight of 433.54 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide;sulfane is sourced from PubChem (CID 165008323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).