4-methyl-6-(5-methylsulfinyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(2-pyridin-3-ylethynyl)pyrimidin-2-amine

C18H20N6OS — CID 70920002

IUPAC4-methyl-6-(5-methylsulfinyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(2-pyridin-3-ylethynyl)pyrimidin-2-amine
SMILESCc1nc(N)nc(N2CC3CC2CN3S(C)=O)c1C#Cc1cccnc1
InChIInChI=1S/C18H20N6OS/c1-12-16(6-5-13-4-3-7-20-9-13)17(22-18(19)21-12)23-10-15-8-14(23)11-24(15)26(2)25/h3-4,7,9,14-15H,8,10-11H2,1-2H3,(H2,19,21,22)
InChIKeySUFJLNZRXIEPQG-UHFFFAOYSA-N
MW368.47 g/mol
LogP0.72
Rot. Bonds2

About 4-methyl-6-(5-methylsulfinyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(2-pyridin-3-ylethynyl)pyrimidin-2-amine

4-methyl-6-(5-methylsulfinyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(2-pyridin-3-ylethynyl)pyrimidin-2-amine (PubChem CID 70920002) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is 4-methyl-6-(5-methylsulfinyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(2-pyridin-3-ylethynyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-methyl-6-(5-methylsulfinyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(2-pyridin-3-ylethynyl)pyrimidin-2-amine
PubChem CID70920002
Molecular FormulaC18H20N6OS
Molecular Weight368.47 g/mol
Exact Mass368.14
IUPAC Name4-methyl-6-(5-methylsulfinyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(2-pyridin-3-ylethynyl)pyrimidin-2-amine
SMILESCc1nc(N)nc(N2CC3CC2CN3S(C)=O)c1C#Cc1cccnc1
InChIInChI=1S/C18H20N6OS/c1-12-16(6-5-13-4-3-7-20-9-13)17(22-18(19)21-12)23-10-15-8-14(23)11-24(15)26(2)25/h3-4,7,9,14-15H,8,10-11H2,1-2H3,(H2,19,21,22)
InChIKeySUFJLNZRXIEPQG-UHFFFAOYSA-N
XLogP0.72
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(5-methylsulfinyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(2-pyridin-3-ylethynyl)pyrimidin-2-amine?
The IUPAC name of 4-methyl-6-(5-methylsulfinyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(2-pyridin-3-ylethynyl)pyrimidin-2-amine (CID 70920002) is 4-methyl-6-(5-methylsulfinyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(2-pyridin-3-ylethynyl)pyrimidin-2-amine.
What is the SMILES notation for 4-methyl-6-(5-methylsulfinyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(2-pyridin-3-ylethynyl)pyrimidin-2-amine?
The canonical SMILES for 4-methyl-6-(5-methylsulfinyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(2-pyridin-3-ylethynyl)pyrimidin-2-amine is Cc1nc(N)nc(N2CC3CC2CN3S(C)=O)c1C#Cc1cccnc1.
What is the InChIKey of 4-methyl-6-(5-methylsulfinyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(2-pyridin-3-ylethynyl)pyrimidin-2-amine?
The InChIKey is SUFJLNZRXIEPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS/c1-12-16(6-5-13-4-3-7-20-9-13)17(22-18(19)21-12)23-10-15-8-14(23)11-24(15)26(2)25/h3-4,7,9,14-15H,8,10-11H2,1-2H3,(H2,19,21,22).
What are the key properties of 4-methyl-6-(5-methylsulfinyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(2-pyridin-3-ylethynyl)pyrimidin-2-amine?
4-methyl-6-(5-methylsulfinyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(2-pyridin-3-ylethynyl)pyrimidin-2-amine has a molecular weight of 368.47 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(5-methylsulfinyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(2-pyridin-3-ylethynyl)pyrimidin-2-amine is sourced from PubChem (CID 70920002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).