5-(4-methylsulfonylphenyl)-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine

C21H22N4O2S — CID 53311306

IUPAC5-(4-methylsulfonylphenyl)-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(N4CCCC4)nc3)c2)cc1
InChIInChI=1S/C21H22N4O2S/c1-28(26,27)18-7-4-15(5-8-18)17-12-19(21(22)24-14-17)16-6-9-20(23-13-16)25-10-2-3-11-25/h4-9,12-14H,2-3,10-11H2,1H3,(H2,22,24)
InChIKeyIUKLRMWZRDHRQA-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.40
Rot. Bonds4

About 5-(4-methylsulfonylphenyl)-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine

5-(4-methylsulfonylphenyl)-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine (PubChem CID 53311306) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine
PubChem CID53311306
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name5-(4-methylsulfonylphenyl)-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(N4CCCC4)nc3)c2)cc1
InChIInChI=1S/C21H22N4O2S/c1-28(26,27)18-7-4-15(5-8-18)17-12-19(21(22)24-14-17)16-6-9-20(23-13-16)25-10-2-3-11-25/h4-9,12-14H,2-3,10-11H2,1H3,(H2,22,24)
InChIKeyIUKLRMWZRDHRQA-UHFFFAOYSA-N
XLogP3.40
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine?
The IUPAC name of 5-(4-methylsulfonylphenyl)-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine (CID 53311306) is 5-(4-methylsulfonylphenyl)-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine is CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(N4CCCC4)nc3)c2)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine?
The InChIKey is IUKLRMWZRDHRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-28(26,27)18-7-4-15(5-8-18)17-12-19(21(22)24-14-17)16-6-9-20(23-13-16)25-10-2-3-11-25/h4-9,12-14H,2-3,10-11H2,1H3,(H2,22,24).
What are the key properties of 5-(4-methylsulfonylphenyl)-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine?
5-(4-methylsulfonylphenyl)-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine has a molecular weight of 394.50 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-3-(6-pyrrolidin-1-yl-3-pyridinyl)pyridin-2-amine is sourced from PubChem (CID 53311306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).