6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methylquinolin-4-amine

C22H28N4OS — CID 129118373

IUPAC6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methylquinolin-4-amine
SMILESCc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1SC1CCOC(C)(C)C1
InChIInChI=1S/C22H28N4OS/c1-13-10-19-17(11-20(13)28-16-7-9-27-22(4,5)12-16)18(6-8-23-19)24-21-14(2)15(3)25-26-21/h6,8,10-11,16H,7,9,12H2,1-5H3,(H2,23,24,25,26)
InChIKeyBEGAYCLBPVKLIG-UHFFFAOYSA-N
MW396.56 g/mol
LogP5.68
Rot. Bonds4

About 6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methylquinolin-4-amine

6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methylquinolin-4-amine (PubChem CID 129118373) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methylquinolin-4-amine.

Molecular Properties

Compound Name6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methylquinolin-4-amine
PubChem CID129118373
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methylquinolin-4-amine
SMILESCc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1SC1CCOC(C)(C)C1
InChIInChI=1S/C22H28N4OS/c1-13-10-19-17(11-20(13)28-16-7-9-27-22(4,5)12-16)18(6-8-23-19)24-21-14(2)15(3)25-26-21/h6,8,10-11,16H,7,9,12H2,1-5H3,(H2,23,24,25,26)
InChIKeyBEGAYCLBPVKLIG-UHFFFAOYSA-N
XLogP5.68
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methylquinolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methoxyquinolin-4-amine
CID 122626387
6-tert-butylsulfanyl-N-(3,4-dimethyl-2H-pyrrol-5-yl)-7-methylquinolin-4-amine
CID 158637968
N,7-dimethyl-6-(oxan-4-ylsulfonyl)quinolin-4-amine;4,5-dimethyl-1H-pyrazole
CID 158057810
tert-butyl 2-[2-[2-[2-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinolin-7-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 138579132
2-N-(2,2-dimethyloxan-4-yl)-4-methylpyridine-2,3-diamine
CID 83027817
6-tert-butylsulfanyl-4-[(5-fluoro-1H-indazol-3-yl)amino]quinolin-7-ol
CID 137245045
N,7-dimethyl-6-(4-methyloxan-4-yl)sulfonylquinolin-4-amine
CID 123481456
N-[(4S)-2,2-dimethyloxan-4-yl]-N-ethyl-2-propylpyridine-4-carboxamide
CID 95128544
N-(2,2-dimethyloxan-4-yl)-2-methylpyridin-3-amine
CID 79042204
(6,7-dimethylquinolin-4-yl)hydrazine;hydrochloride
CID 17039963
1-[(4R)-2,2-dimethyloxan-4-yl]-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]methanamine
CID 99934815
N-(2,2-dimethyloxan-4-yl)-N-ethyl-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 70725369

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methylquinolin-4-amine?
The IUPAC name of 6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methylquinolin-4-amine (CID 129118373) is 6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methylquinolin-4-amine.
What is the SMILES notation for 6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methylquinolin-4-amine?
The canonical SMILES for 6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methylquinolin-4-amine is Cc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1SC1CCOC(C)(C)C1.
What is the InChIKey of 6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methylquinolin-4-amine?
The InChIKey is BEGAYCLBPVKLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-13-10-19-17(11-20(13)28-16-7-9-27-22(4,5)12-16)18(6-8-23-19)24-21-14(2)15(3)25-26-21/h6,8,10-11,16H,7,9,12H2,1-5H3,(H2,23,24,25,26).
What are the key properties of 6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methylquinolin-4-amine?
6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methylquinolin-4-amine has a molecular weight of 396.56 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methylquinolin-4-amine is sourced from PubChem (CID 129118373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).