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

C22H28N4O2S — CID 122626387

IUPAC6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methoxyquinolin-4-amine
SMILESCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1SC1CCOC(C)(C)C1
InChIInChI=1S/C22H28N4O2S/c1-13-14(2)25-26-21(13)24-17-6-8-23-18-11-19(27-5)20(10-16(17)18)29-15-7-9-28-22(3,4)12-15/h6,8,10-11,15H,7,9,12H2,1-5H3,(H2,23,24,25,26)
InChIKeyNPSAESPISUJUPX-UHFFFAOYSA-N
MW412.56 g/mol
LogP5.38
Rot. Bonds5

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

6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methoxyquinolin-4-amine (PubChem CID 122626387) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methoxyquinolin-4-amine.

Molecular Properties

Compound Name6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methoxyquinolin-4-amine
PubChem CID122626387
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methoxyquinolin-4-amine
SMILESCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1SC1CCOC(C)(C)C1
InChIInChI=1S/C22H28N4O2S/c1-13-14(2)25-26-21(13)24-17-6-8-23-18-11-19(27-5)20(10-16(17)18)29-15-7-9-28-22(3,4)12-15/h6,8,10-11,15H,7,9,12H2,1-5H3,(H2,23,24,25,26)
InChIKeyNPSAESPISUJUPX-UHFFFAOYSA-N
XLogP5.38
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methoxyquinolin-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-methylquinolin-4-amine
CID 129118373
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
N-(4-chloro-2,5-dimethoxyphenyl)-6,7-dimethoxyquinolin-4-amine
CID 53264749
6,7-dimethoxy-N-methylquinolin-4-amine
CID 62190466
1-[(4S)-2,2-dimethyloxan-4-yl]-1-ethyl-3-(2-methoxy-5-methylphenyl)urea
CID 97444921
7-methoxy-6-N,6-N-dimethyl-4-N-[3-methyl-4-[(Z)-prop-1-enyl]sulfanylphenyl]quinoline-4,6-diamine
CID 178094061
7-bromo-N-(2,4-dimethoxyphenyl)quinolin-4-amine
CID 50877851
4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 53475763
3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methoxybenzamide
CID 115563924
2-[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]-7-methoxyquinazolin-6-yl]sulfonylethanol
CID 71259308
1-[2-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]ethanone
CID 53264744
N-(1H-indol-4-yl)-6,7-dimethoxyquinolin-4-amine
CID 139921584

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-methoxyquinolin-4-amine?
The IUPAC name of 6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methoxyquinolin-4-amine (CID 122626387) is 6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methoxyquinolin-4-amine.
What is the SMILES notation for 6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methoxyquinolin-4-amine?
The canonical SMILES for 6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methoxyquinolin-4-amine is COc1cc2nccc(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-methoxyquinolin-4-amine?
The InChIKey is NPSAESPISUJUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-13-14(2)25-26-21(13)24-17-6-8-23-18-11-19(27-5)20(10-16(17)18)29-15-7-9-28-22(3,4)12-15/h6,8,10-11,15H,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-methoxyquinolin-4-amine?
6-(2,2-dimethyloxan-4-yl)sulfanyl-N-(4,5-dimethyl-1H-pyrazol-3-yl)-7-methoxyquinolin-4-amine has a molecular weight of 412.56 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-methoxyquinolin-4-amine is sourced from PubChem (CID 122626387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).