4-N-(2-methyl-2-methylsulfinylpropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine

C17H21N5OS — CID 142517015

IUPAC4-N-(2-methyl-2-methylsulfinylpropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine
SMILESCS(=O)C(C)(C)CNc1cc(N)nc2cc(-c3ccn[nH]3)ccc12
InChIInChI=1S/C17H21N5OS/c1-17(2,24(3)23)10-19-14-9-16(18)21-15-8-11(4-5-12(14)15)13-6-7-20-22-13/h4-9H,10H2,1-3H3,(H,20,22)(H3,18,19,21)
InChIKeyJAWZDCFDKCLROS-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.78
Rot. Bonds5

About 4-N-(2-methyl-2-methylsulfinylpropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine

4-N-(2-methyl-2-methylsulfinylpropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine (PubChem CID 142517015) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 4-N-(2-methyl-2-methylsulfinylpropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-methyl-2-methylsulfinylpropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine
PubChem CID142517015
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name4-N-(2-methyl-2-methylsulfinylpropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine
SMILESCS(=O)C(C)(C)CNc1cc(N)nc2cc(-c3ccn[nH]3)ccc12
InChIInChI=1S/C17H21N5OS/c1-17(2,24(3)23)10-19-14-9-16(18)21-15-8-11(4-5-12(14)15)13-6-7-20-22-13/h4-9H,10H2,1-3H3,(H,20,22)(H3,18,19,21)
InChIKeyJAWZDCFDKCLROS-UHFFFAOYSA-N
XLogP2.78
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methyl-2-methylsulfinylpropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine?
The IUPAC name of 4-N-(2-methyl-2-methylsulfinylpropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine (CID 142517015) is 4-N-(2-methyl-2-methylsulfinylpropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine.
What is the SMILES notation for 4-N-(2-methyl-2-methylsulfinylpropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine?
The canonical SMILES for 4-N-(2-methyl-2-methylsulfinylpropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine is CS(=O)C(C)(C)CNc1cc(N)nc2cc(-c3ccn[nH]3)ccc12.
What is the InChIKey of 4-N-(2-methyl-2-methylsulfinylpropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine?
The InChIKey is JAWZDCFDKCLROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-17(2,24(3)23)10-19-14-9-16(18)21-15-8-11(4-5-12(14)15)13-6-7-20-22-13/h4-9H,10H2,1-3H3,(H,20,22)(H3,18,19,21).
What are the key properties of 4-N-(2-methyl-2-methylsulfinylpropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine?
4-N-(2-methyl-2-methylsulfinylpropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine has a molecular weight of 343.46 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methyl-2-methylsulfinylpropyl)-7-(1H-pyrazol-5-yl)quinoline-2,4-diamine is sourced from PubChem (CID 142517015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).