6-(3,5-dimethoxy-2,6-dimethylphenyl)-N-(1-methylazetidin-3-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine

C22H27N5O2S — CID 142381470

IUPAC6-(3,5-dimethoxy-2,6-dimethylphenyl)-N-(1-methylazetidin-3-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
SMILESCOc1cc(OC)c(C)c(-c2cc3cnc(SC)nc3c(NC3CN(C)C3)n2)c1C
InChIInChI=1S/C22H27N5O2S/c1-12-17(28-4)8-18(29-5)13(2)19(12)16-7-14-9-23-22(30-6)26-20(14)21(25-16)24-15-10-27(3)11-15/h7-9,15H,10-11H2,1-6H3,(H,24,25)
InChIKeyYIDRYTUVQGVGQT-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.77
Rot. Bonds6

About 6-(3,5-dimethoxy-2,6-dimethylphenyl)-N-(1-methylazetidin-3-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine

6-(3,5-dimethoxy-2,6-dimethylphenyl)-N-(1-methylazetidin-3-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine (PubChem CID 142381470) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 6-(3,5-dimethoxy-2,6-dimethylphenyl)-N-(1-methylazetidin-3-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine.

Molecular Properties

Compound Name6-(3,5-dimethoxy-2,6-dimethylphenyl)-N-(1-methylazetidin-3-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
PubChem CID142381470
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name6-(3,5-dimethoxy-2,6-dimethylphenyl)-N-(1-methylazetidin-3-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine
SMILESCOc1cc(OC)c(C)c(-c2cc3cnc(SC)nc3c(NC3CN(C)C3)n2)c1C
InChIInChI=1S/C22H27N5O2S/c1-12-17(28-4)8-18(29-5)13(2)19(12)16-7-14-9-23-22(30-6)26-20(14)21(25-16)24-15-10-27(3)11-15/h7-9,15H,10-11H2,1-6H3,(H,24,25)
InChIKeyYIDRYTUVQGVGQT-UHFFFAOYSA-N
XLogP3.77
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethoxy-2,6-dimethylphenyl)-N-(1-methylazetidin-3-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine?
The IUPAC name of 6-(3,5-dimethoxy-2,6-dimethylphenyl)-N-(1-methylazetidin-3-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine (CID 142381470) is 6-(3,5-dimethoxy-2,6-dimethylphenyl)-N-(1-methylazetidin-3-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine.
What is the SMILES notation for 6-(3,5-dimethoxy-2,6-dimethylphenyl)-N-(1-methylazetidin-3-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine?
The canonical SMILES for 6-(3,5-dimethoxy-2,6-dimethylphenyl)-N-(1-methylazetidin-3-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine is COc1cc(OC)c(C)c(-c2cc3cnc(SC)nc3c(NC3CN(C)C3)n2)c1C.
What is the InChIKey of 6-(3,5-dimethoxy-2,6-dimethylphenyl)-N-(1-methylazetidin-3-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine?
The InChIKey is YIDRYTUVQGVGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-12-17(28-4)8-18(29-5)13(2)19(12)16-7-14-9-23-22(30-6)26-20(14)21(25-16)24-15-10-27(3)11-15/h7-9,15H,10-11H2,1-6H3,(H,24,25).
What are the key properties of 6-(3,5-dimethoxy-2,6-dimethylphenyl)-N-(1-methylazetidin-3-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine?
6-(3,5-dimethoxy-2,6-dimethylphenyl)-N-(1-methylazetidin-3-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine has a molecular weight of 425.56 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethoxy-2,6-dimethylphenyl)-N-(1-methylazetidin-3-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-amine is sourced from PubChem (CID 142381470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).