1-tert-butyl-N-methylpyrazol-4-amine;2-[4-(6-cyclopropylsulfinylquinolin-4-yl)oxy-3-methylphenyl]acetaldehyde;ethane

C31H40N4O3S — CID 171646252

IUPAC1-tert-butyl-N-methylpyrazol-4-amine;2-[4-(6-cyclopropylsulfinylquinolin-4-yl)oxy-3-methylphenyl]acetaldehyde;ethane
SMILESCC.CNc1cnn(C(C)(C)C)c1.Cc1cc(CC=O)ccc1Oc1ccnc2ccc(S(=O)C3CC3)cc12
InChIInChI=1S/C21H19NO3S.C8H15N3.C2H6/c1-14-12-15(9-11-23)2-7-20(14)25-21-8-10-22-19-6-5-17(13-18(19)21)26(24)16-3-4-16;1-8(2,3)11-6-7(9-4)5-10-11;1-2/h2,5-8,10-13,16H,3-4,9H2,1H3;5-6,9H,1-4H3;1-2H3
InChIKeyPAKSTNCMNCSQOQ-UHFFFAOYSA-N
MW548.75 g/mol
LogP7.05
Rot. Bonds7

About 1-tert-butyl-N-methylpyrazol-4-amine;2-[4-(6-cyclopropylsulfinylquinolin-4-yl)oxy-3-methylphenyl]acetaldehyde;ethane

1-tert-butyl-N-methylpyrazol-4-amine;2-[4-(6-cyclopropylsulfinylquinolin-4-yl)oxy-3-methylphenyl]acetaldehyde;ethane (PubChem CID 171646252) has the molecular formula C31H40N4O3S and a molecular weight of 548.75 g/mol. Its IUPAC name is 1-tert-butyl-N-methylpyrazol-4-amine;2-[4-(6-cyclopropylsulfinylquinolin-4-yl)oxy-3-methylphenyl]acetaldehyde;ethane.

Molecular Properties

Compound Name1-tert-butyl-N-methylpyrazol-4-amine;2-[4-(6-cyclopropylsulfinylquinolin-4-yl)oxy-3-methylphenyl]acetaldehyde;ethane
PubChem CID171646252
Molecular FormulaC31H40N4O3S
Molecular Weight548.75 g/mol
Exact Mass548.28
IUPAC Name1-tert-butyl-N-methylpyrazol-4-amine;2-[4-(6-cyclopropylsulfinylquinolin-4-yl)oxy-3-methylphenyl]acetaldehyde;ethane
SMILESCC.CNc1cnn(C(C)(C)C)c1.Cc1cc(CC=O)ccc1Oc1ccnc2ccc(S(=O)C3CC3)cc12
InChIInChI=1S/C21H19NO3S.C8H15N3.C2H6/c1-14-12-15(9-11-23)2-7-20(14)25-21-8-10-22-19-6-5-17(13-18(19)21)26(24)16-3-4-16;1-8(2,3)11-6-7(9-4)5-10-11;1-2/h2,5-8,10-13,16H,3-4,9H2,1H3;5-6,9H,1-4H3;1-2H3
InChIKeyPAKSTNCMNCSQOQ-UHFFFAOYSA-N
XLogP7.05
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.75
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(1-ethylpiperidin-4-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetamide
CID 178032267
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinoline-6-sulfinic acid
CID 178032240
2-[4-[6-[(R)-benzylsulfinyl]quinolin-4-yl]oxy-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
CID 178032355
N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-[(R)-pyridin-2-ylmethylsulfinyl]quinolin-4-yl]oxyphenyl]acetamide
CID 178032460
1-tert-butyl-N-methylpyrazol-4-amine;N-(3,3-difluorocyclobutyl)-4-[5-fluoro-2-methyl-4-(2-oxoethyl)phenoxy]quinoline-6-carboxamide
CID 171645385
N-(1-tert-butylpyrazol-4-yl)formamide;4-(2-chloro-4-ethylphenoxy)-6-methylsulfinylquinoline
CID 171645712
N-(1-tert-butylpyrazol-4-yl)-2-[4-(6-cyclobutyloxyquinolin-4-yl)oxy-3-methylphenyl]acetamide
CID 171645441
N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(1-pyrazin-2-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide
CID 178032435
N-(1-tert-butylpyrazol-4-yl)formamide;4-(4-ethyl-3-fluorophenoxy)-6-(oxetan-3-ylsulfinyl)quinoline
CID 171645788
N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(1-pyridin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide
CID 178032287
N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-(6-piperidin-4-ylsulfonylquinolin-4-yl)oxyphenyl]acetamide
CID 178094139
N-(1-tert-butylpyrazol-4-yl)-2-[3-methyl-4-[6-(3-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide;ethane
CID 171646314

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-methylpyrazol-4-amine;2-[4-(6-cyclopropylsulfinylquinolin-4-yl)oxy-3-methylphenyl]acetaldehyde;ethane?
The IUPAC name of 1-tert-butyl-N-methylpyrazol-4-amine;2-[4-(6-cyclopropylsulfinylquinolin-4-yl)oxy-3-methylphenyl]acetaldehyde;ethane (CID 171646252) is 1-tert-butyl-N-methylpyrazol-4-amine;2-[4-(6-cyclopropylsulfinylquinolin-4-yl)oxy-3-methylphenyl]acetaldehyde;ethane.
What is the SMILES notation for 1-tert-butyl-N-methylpyrazol-4-amine;2-[4-(6-cyclopropylsulfinylquinolin-4-yl)oxy-3-methylphenyl]acetaldehyde;ethane?
The canonical SMILES for 1-tert-butyl-N-methylpyrazol-4-amine;2-[4-(6-cyclopropylsulfinylquinolin-4-yl)oxy-3-methylphenyl]acetaldehyde;ethane is CC.CNc1cnn(C(C)(C)C)c1.Cc1cc(CC=O)ccc1Oc1ccnc2ccc(S(=O)C3CC3)cc12.
What is the InChIKey of 1-tert-butyl-N-methylpyrazol-4-amine;2-[4-(6-cyclopropylsulfinylquinolin-4-yl)oxy-3-methylphenyl]acetaldehyde;ethane?
The InChIKey is PAKSTNCMNCSQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S.C8H15N3.C2H6/c1-14-12-15(9-11-23)2-7-20(14)25-21-8-10-22-19-6-5-17(13-18(19)21)26(24)16-3-4-16;1-8(2,3)11-6-7(9-4)5-10-11;1-2/h2,5-8,10-13,16H,3-4,9H2,1H3;5-6,9H,1-4H3;1-2H3.
What are the key properties of 1-tert-butyl-N-methylpyrazol-4-amine;2-[4-(6-cyclopropylsulfinylquinolin-4-yl)oxy-3-methylphenyl]acetaldehyde;ethane?
1-tert-butyl-N-methylpyrazol-4-amine;2-[4-(6-cyclopropylsulfinylquinolin-4-yl)oxy-3-methylphenyl]acetaldehyde;ethane has a molecular weight of 548.75 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-methylpyrazol-4-amine;2-[4-(6-cyclopropylsulfinylquinolin-4-yl)oxy-3-methylphenyl]acetaldehyde;ethane is sourced from PubChem (CID 171646252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).