N-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-amine

C18H18N8O2S — CID 90389939

IUPACN-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-amine
SMILESCS(=O)(=O)N1CCC(Nc2ncc3nnn(-c4ccc5ncccc5c4)c3n2)C1
InChIInChI=1S/C18H18N8O2S/c1-29(27,28)25-8-6-13(11-25)21-18-20-10-16-17(22-18)26(24-23-16)14-4-5-15-12(9-14)3-2-7-19-15/h2-5,7,9-10,13H,6,8,11H2,1H3,(H,20,21,22)
InChIKeyAWFJJLNSGKFSLF-UHFFFAOYSA-N
MW410.46 g/mol
LogP1.20
Rot. Bonds4

About N-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-amine

N-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-amine (PubChem CID 90389939) has the molecular formula C18H18N8O2S and a molecular weight of 410.46 g/mol. Its IUPAC name is N-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound NameN-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-amine
PubChem CID90389939
Molecular FormulaC18H18N8O2S
Molecular Weight410.46 g/mol
Exact Mass410.13
IUPAC NameN-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-amine
SMILESCS(=O)(=O)N1CCC(Nc2ncc3nnn(-c4ccc5ncccc5c4)c3n2)C1
InChIInChI=1S/C18H18N8O2S/c1-29(27,28)25-8-6-13(11-25)21-18-20-10-16-17(22-18)26(24-23-16)14-4-5-15-12(9-14)3-2-7-19-15/h2-5,7,9-10,13H,6,8,11H2,1H3,(H,20,21,22)
InChIKeyAWFJJLNSGKFSLF-UHFFFAOYSA-N
XLogP1.20
TPSA118.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of N-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-amine (CID 90389939) is N-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for N-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for N-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-amine is CS(=O)(=O)N1CCC(Nc2ncc3nnn(-c4ccc5ncccc5c4)c3n2)C1.
What is the InChIKey of N-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is AWFJJLNSGKFSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O2S/c1-29(27,28)25-8-6-13(11-25)21-18-20-10-16-17(22-18)26(24-23-16)14-4-5-15-12(9-14)3-2-7-19-15/h2-5,7,9-10,13H,6,8,11H2,1H3,(H,20,21,22).
What are the key properties of N-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-amine?
N-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 410.46 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfonylpyrrolidin-3-yl)-3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 90389939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).