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

C22H25N5O4S — CID 50923698

IUPAC5-(cyclopropylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(S(C)(=O)=O)c(N4CCOCC4)c3)nc(NC3CC3)c2c1=O
InChIInChI=1S/C22H25N5O4S/c1-26-13-23-17-12-16(25-21(20(17)22(26)28)24-15-4-5-15)14-3-6-19(32(2,29)30)18(11-14)27-7-9-31-10-8-27/h3,6,11-13,15H,4-5,7-10H2,1-2H3,(H,24,25)
InChIKeyYKWMQXBVYHVYNZ-UHFFFAOYSA-N
MW455.54 g/mol
LogP1.81
Rot. Bonds5

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

5-(cyclopropylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 50923698) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 5-(cyclopropylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(cyclopropylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
PubChem CID50923698
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name5-(cyclopropylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(S(C)(=O)=O)c(N4CCOCC4)c3)nc(NC3CC3)c2c1=O
InChIInChI=1S/C22H25N5O4S/c1-26-13-23-17-12-16(25-21(20(17)22(26)28)24-15-4-5-15)14-3-6-19(32(2,29)30)18(11-14)27-7-9-31-10-8-27/h3,6,11-13,15H,4-5,7-10H2,1-2H3,(H,24,25)
InChIKeyYKWMQXBVYHVYNZ-UHFFFAOYSA-N
XLogP1.81
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-(cyclopropylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one (CID 50923698) is 5-(cyclopropylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(cyclopropylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(cyclopropylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(S(C)(=O)=O)c(N4CCOCC4)c3)nc(NC3CC3)c2c1=O.
What is the InChIKey of 5-(cyclopropylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is YKWMQXBVYHVYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-26-13-23-17-12-16(25-21(20(17)22(26)28)24-15-4-5-15)14-3-6-19(32(2,29)30)18(11-14)27-7-9-31-10-8-27/h3,6,11-13,15H,4-5,7-10H2,1-2H3,(H,24,25).
What are the key properties of 5-(cyclopropylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
5-(cyclopropylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 455.54 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 50923698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).