4-[[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]methyl]piperidine-1-sulfinic acid

C27H26N6O2S — CID 71179512

IUPAC4-[[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]methyl]piperidine-1-sulfinic acid
SMILESNc1nccn2c(CC3CCN(S(=O)O)CC3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c12
InChIInChI=1S/C27H26N6O2S/c28-27-26-25(21-7-6-20-8-9-22(30-23(20)17-21)19-4-2-1-3-5-19)31-24(33(26)15-12-29-27)16-18-10-13-32(14-11-18)36(34)35/h1-9,12,15,17-18H,10-11,13-14,16H2,(H2,28,29)(H,34,35)
InChIKeyYXNPUQZBGYQNPO-UHFFFAOYSA-N
MW498.61 g/mol
LogP4.58
Rot. Bonds5

About 4-[[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]methyl]piperidine-1-sulfinic acid

4-[[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]methyl]piperidine-1-sulfinic acid (PubChem CID 71179512) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is 4-[[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]methyl]piperidine-1-sulfinic acid.

Molecular Properties

Compound Name4-[[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]methyl]piperidine-1-sulfinic acid
PubChem CID71179512
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC Name4-[[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]methyl]piperidine-1-sulfinic acid
SMILESNc1nccn2c(CC3CCN(S(=O)O)CC3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c12
InChIInChI=1S/C27H26N6O2S/c28-27-26-25(21-7-6-20-8-9-22(30-23(20)17-21)19-4-2-1-3-5-19)31-24(33(26)15-12-29-27)16-18-10-13-32(14-11-18)36(34)35/h1-9,12,15,17-18H,10-11,13-14,16H2,(H2,28,29)(H,34,35)
InChIKeyYXNPUQZBGYQNPO-UHFFFAOYSA-N
XLogP4.58
TPSA109.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 11511851
1-[4-[[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]methyl]piperidin-1-yl]-2-methoxyethanone
CID 11547928
4-[[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]methyl]-N-ethylpiperidine-1-carboxamide
CID 11699062
1-[4-[[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]methyl]piperidin-1-yl]-2-chloroethanone;1-[4-[[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]methyl]piperidin-1-yl]-2-methoxyethanone;3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 162092780
1-[(2S)-2-[[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]methyl]butyl]piperidine-4-carboxamide
CID 71010626
3-[3-(nitrosomethyl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 143495204
3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-(azetidin-1-yl)cyclobutan-1-ol
CID 70905162
3-[4-(methylaminomethyl)cyclohexyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 71179461
[3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-(hydroxymethyl)cyclobutyl]oxidanium
CID 143120577
N-ethyl-4-methylpiperidine-1-carboxamide;3-methyl-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 143120644
3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-(trideuteriomethyl)cyclobutan-1-ol
CID 52915009
3-[3-(dipropylamino)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 71095809

Frequently Asked Questions

What is the IUPAC name of 4-[[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]methyl]piperidine-1-sulfinic acid?
The IUPAC name of 4-[[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]methyl]piperidine-1-sulfinic acid (CID 71179512) is 4-[[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]methyl]piperidine-1-sulfinic acid.
What is the SMILES notation for 4-[[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]methyl]piperidine-1-sulfinic acid?
The canonical SMILES for 4-[[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]methyl]piperidine-1-sulfinic acid is Nc1nccn2c(CC3CCN(S(=O)O)CC3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c12.
What is the InChIKey of 4-[[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]methyl]piperidine-1-sulfinic acid?
The InChIKey is YXNPUQZBGYQNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S/c28-27-26-25(21-7-6-20-8-9-22(30-23(20)17-21)19-4-2-1-3-5-19)31-24(33(26)15-12-29-27)16-18-10-13-32(14-11-18)36(34)35/h1-9,12,15,17-18H,10-11,13-14,16H2,(H2,28,29)(H,34,35).
What are the key properties of 4-[[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]methyl]piperidine-1-sulfinic acid?
4-[[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]methyl]piperidine-1-sulfinic acid has a molecular weight of 498.61 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]methyl]piperidine-1-sulfinic acid is sourced from PubChem (CID 71179512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).