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

C22H27N5O5S — CID 50923701

IUPAC5-(2-methoxyethylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
SMILESCOCCNc1nc(-c2ccc(S(C)(=O)=O)c(N3CCOCC3)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C22H27N5O5S/c1-26-14-24-17-13-16(25-21(20(17)22(26)28)23-6-9-31-2)15-4-5-19(33(3,29)30)18(12-15)27-7-10-32-11-8-27/h4-5,12-14H,6-11H2,1-3H3,(H,23,25)
InChIKeyZZJBPUHMNQGXHK-UHFFFAOYSA-N
MW473.56 g/mol
LogP1.29
Rot. Bonds7

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

5-(2-methoxyethylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 50923701) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is 5-(2-methoxyethylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-methoxyethylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
PubChem CID50923701
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC Name5-(2-methoxyethylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
SMILESCOCCNc1nc(-c2ccc(S(C)(=O)=O)c(N3CCOCC3)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C22H27N5O5S/c1-26-14-24-17-13-16(25-21(20(17)22(26)28)23-6-9-31-2)15-4-5-19(33(3,29)30)18(12-15)27-7-10-32-11-8-27/h4-5,12-14H,6-11H2,1-3H3,(H,23,25)
InChIKeyZZJBPUHMNQGXHK-UHFFFAOYSA-N
XLogP1.29
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2-methoxyethylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one (CID 50923701) is 5-(2-methoxyethylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-methoxyethylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-methoxyethylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one is COCCNc1nc(-c2ccc(S(C)(=O)=O)c(N3CCOCC3)c2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 5-(2-methoxyethylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ZZJBPUHMNQGXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-26-14-24-17-13-16(25-21(20(17)22(26)28)23-6-9-31-2)15-4-5-19(33(3,29)30)18(12-15)27-7-10-32-11-8-27/h4-5,12-14H,6-11H2,1-3H3,(H,23,25).
What are the key properties of 5-(2-methoxyethylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
5-(2-methoxyethylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 473.56 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethylamino)-3-methyl-7-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 50923701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).