4-[6-(2-chloro-5-cyclobutyl-3,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-2-methylmorpholine

C25H29ClN4OS — CID 139395459

IUPAC4-[6-(2-chloro-5-cyclobutyl-3,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-2-methylmorpholine
SMILESCSc1ncc2cc(-c3c(C)c(C4CCC4)cc(C)c3Cl)nc(N3CCOC(C)C3)c2n1
InChIInChI=1S/C25H29ClN4OS/c1-14-10-19(17-6-5-7-17)16(3)21(22(14)26)20-11-18-12-27-25(32-4)29-23(18)24(28-20)30-8-9-31-15(2)13-30/h10-12,15,17H,5-9,13H2,1-4H3
InChIKeyOZTYHEYHMSTFHV-UHFFFAOYSA-N
MW469.05 g/mol
LogP6.18
Rot. Bonds4

About 4-[6-(2-chloro-5-cyclobutyl-3,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-2-methylmorpholine

4-[6-(2-chloro-5-cyclobutyl-3,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-2-methylmorpholine (PubChem CID 139395459) has the molecular formula C25H29ClN4OS and a molecular weight of 469.05 g/mol. Its IUPAC name is 4-[6-(2-chloro-5-cyclobutyl-3,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-2-methylmorpholine.

Molecular Properties

Compound Name4-[6-(2-chloro-5-cyclobutyl-3,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-2-methylmorpholine
PubChem CID139395459
Molecular FormulaC25H29ClN4OS
Molecular Weight469.05 g/mol
Exact Mass468.18
IUPAC Name4-[6-(2-chloro-5-cyclobutyl-3,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-2-methylmorpholine
SMILESCSc1ncc2cc(-c3c(C)c(C4CCC4)cc(C)c3Cl)nc(N3CCOC(C)C3)c2n1
InChIInChI=1S/C25H29ClN4OS/c1-14-10-19(17-6-5-7-17)16(3)21(22(14)26)20-11-18-12-27-25(32-4)29-23(18)24(28-20)30-8-9-31-15(2)13-30/h10-12,15,17H,5-9,13H2,1-4H3
InChIKeyOZTYHEYHMSTFHV-UHFFFAOYSA-N
XLogP6.18
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.05
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-chloro-5-cyclobutyl-3,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-2-methylmorpholine?
The IUPAC name of 4-[6-(2-chloro-5-cyclobutyl-3,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-2-methylmorpholine (CID 139395459) is 4-[6-(2-chloro-5-cyclobutyl-3,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-2-methylmorpholine.
What is the SMILES notation for 4-[6-(2-chloro-5-cyclobutyl-3,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-2-methylmorpholine?
The canonical SMILES for 4-[6-(2-chloro-5-cyclobutyl-3,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-2-methylmorpholine is CSc1ncc2cc(-c3c(C)c(C4CCC4)cc(C)c3Cl)nc(N3CCOC(C)C3)c2n1.
What is the InChIKey of 4-[6-(2-chloro-5-cyclobutyl-3,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-2-methylmorpholine?
The InChIKey is OZTYHEYHMSTFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4OS/c1-14-10-19(17-6-5-7-17)16(3)21(22(14)26)20-11-18-12-27-25(32-4)29-23(18)24(28-20)30-8-9-31-15(2)13-30/h10-12,15,17H,5-9,13H2,1-4H3.
What are the key properties of 4-[6-(2-chloro-5-cyclobutyl-3,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-2-methylmorpholine?
4-[6-(2-chloro-5-cyclobutyl-3,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-2-methylmorpholine has a molecular weight of 469.05 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-chloro-5-cyclobutyl-3,6-dimethylphenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidin-8-yl]-2-methylmorpholine is sourced from PubChem (CID 139395459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).