7-(4-amino-3-methylsulfonylphenyl)-5-(cyclopropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one

C18H19N5O3S — CID 66959299

IUPAC7-(4-amino-3-methylsulfonylphenyl)-5-(cyclopropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(N)c(S(C)(=O)=O)c3)nc(NC3CC3)c2c1=O
InChIInChI=1S/C18H19N5O3S/c1-23-9-20-14-8-13(10-3-6-12(19)15(7-10)27(2,25)26)22-17(16(14)18(23)24)21-11-4-5-11/h3,6-9,11H,4-5,19H2,1-2H3,(H,21,22)
InChIKeyIYKWLLAXCQGABJ-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.56
Rot. Bonds4

About 7-(4-amino-3-methylsulfonylphenyl)-5-(cyclopropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one

7-(4-amino-3-methylsulfonylphenyl)-5-(cyclopropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959299) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 7-(4-amino-3-methylsulfonylphenyl)-5-(cyclopropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(4-amino-3-methylsulfonylphenyl)-5-(cyclopropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
PubChem CID66959299
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name7-(4-amino-3-methylsulfonylphenyl)-5-(cyclopropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(N)c(S(C)(=O)=O)c3)nc(NC3CC3)c2c1=O
InChIInChI=1S/C18H19N5O3S/c1-23-9-20-14-8-13(10-3-6-12(19)15(7-10)27(2,25)26)22-17(16(14)18(23)24)21-11-4-5-11/h3,6-9,11H,4-5,19H2,1-2H3,(H,21,22)
InChIKeyIYKWLLAXCQGABJ-UHFFFAOYSA-N
XLogP1.56
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-amino-3-methylsulfonylphenyl)-5-(cyclopropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-(4-amino-3-methylsulfonylphenyl)-5-(cyclopropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one (CID 66959299) is 7-(4-amino-3-methylsulfonylphenyl)-5-(cyclopropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(4-amino-3-methylsulfonylphenyl)-5-(cyclopropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(4-amino-3-methylsulfonylphenyl)-5-(cyclopropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(N)c(S(C)(=O)=O)c3)nc(NC3CC3)c2c1=O.
What is the InChIKey of 7-(4-amino-3-methylsulfonylphenyl)-5-(cyclopropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
The InChIKey is IYKWLLAXCQGABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-23-9-20-14-8-13(10-3-6-12(19)15(7-10)27(2,25)26)22-17(16(14)18(23)24)21-11-4-5-11/h3,6-9,11H,4-5,19H2,1-2H3,(H,21,22).
What are the key properties of 7-(4-amino-3-methylsulfonylphenyl)-5-(cyclopropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one?
7-(4-amino-3-methylsulfonylphenyl)-5-(cyclopropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 385.45 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-amino-3-methylsulfonylphenyl)-5-(cyclopropylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).