3-methyl-5-(2-methylsulfonylethylamino)-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one

C21H25N5O4S — CID 66959285

IUPAC3-methyl-5-(2-methylsulfonylethylamino)-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(NCCS(C)(=O)=O)c2c1=O
InChIInChI=1S/C21H25N5O4S/c1-25-14-23-18-13-17(15-3-5-16(6-4-15)26-8-10-30-11-9-26)24-20(19(18)21(25)27)22-7-12-31(2,28)29/h3-6,13-14H,7-12H2,1-2H3,(H,22,24)
InChIKeyYVWBMTMTEYYJBW-UHFFFAOYSA-N
MW443.53 g/mol
LogP1.29
Rot. Bonds6

About 3-methyl-5-(2-methylsulfonylethylamino)-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one

3-methyl-5-(2-methylsulfonylethylamino)-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959285) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 3-methyl-5-(2-methylsulfonylethylamino)-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-5-(2-methylsulfonylethylamino)-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
PubChem CID66959285
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name3-methyl-5-(2-methylsulfonylethylamino)-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(NCCS(C)(=O)=O)c2c1=O
InChIInChI=1S/C21H25N5O4S/c1-25-14-23-18-13-17(15-3-5-16(6-4-15)26-8-10-30-11-9-26)24-20(19(18)21(25)27)22-7-12-31(2,28)29/h3-6,13-14H,7-12H2,1-2H3,(H,22,24)
InChIKeyYVWBMTMTEYYJBW-UHFFFAOYSA-N
XLogP1.29
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-methylsulfonylethylamino)-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-5-(2-methylsulfonylethylamino)-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one (CID 66959285) is 3-methyl-5-(2-methylsulfonylethylamino)-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-5-(2-methylsulfonylethylamino)-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-5-(2-methylsulfonylethylamino)-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(NCCS(C)(=O)=O)c2c1=O.
What is the InChIKey of 3-methyl-5-(2-methylsulfonylethylamino)-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is YVWBMTMTEYYJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-25-14-23-18-13-17(15-3-5-16(6-4-15)26-8-10-30-11-9-26)24-20(19(18)21(25)27)22-7-12-31(2,28)29/h3-6,13-14H,7-12H2,1-2H3,(H,22,24).
What are the key properties of 3-methyl-5-(2-methylsulfonylethylamino)-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
3-methyl-5-(2-methylsulfonylethylamino)-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 443.53 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-methylsulfonylethylamino)-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).