5-(cyclopropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one

C19H21N5O3S — CID 50925328

IUPAC5-(cyclopropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one
SMILESCNc1ccc(-c2cc3ncn(C)c(=O)c3c(NC3CC3)n2)cc1S(C)(=O)=O
InChIInChI=1S/C19H21N5O3S/c1-20-13-7-4-11(8-16(13)28(3,26)27)14-9-15-17(19(25)24(2)10-21-15)18(23-14)22-12-5-6-12/h4,7-10,12,20H,5-6H2,1-3H3,(H,22,23)
InChIKeyCZNFHDXJTTWTIP-UHFFFAOYSA-N
MW399.48 g/mol
LogP2.02
Rot. Bonds5

About 5-(cyclopropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one

5-(cyclopropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 50925328) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 5-(cyclopropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(cyclopropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one
PubChem CID50925328
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name5-(cyclopropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one
SMILESCNc1ccc(-c2cc3ncn(C)c(=O)c3c(NC3CC3)n2)cc1S(C)(=O)=O
InChIInChI=1S/C19H21N5O3S/c1-20-13-7-4-11(8-16(13)28(3,26)27)14-9-15-17(19(25)24(2)10-21-15)18(23-14)22-12-5-6-12/h4,7-10,12,20H,5-6H2,1-3H3,(H,22,23)
InChIKeyCZNFHDXJTTWTIP-UHFFFAOYSA-N
XLogP2.02
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-(cyclopropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one (CID 50925328) is 5-(cyclopropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(cyclopropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(cyclopropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one is CNc1ccc(-c2cc3ncn(C)c(=O)c3c(NC3CC3)n2)cc1S(C)(=O)=O.
What is the InChIKey of 5-(cyclopropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CZNFHDXJTTWTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-20-13-7-4-11(8-16(13)28(3,26)27)14-9-15-17(19(25)24(2)10-21-15)18(23-14)22-12-5-6-12/h4,7-10,12,20H,5-6H2,1-3H3,(H,22,23).
What are the key properties of 5-(cyclopropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one?
5-(cyclopropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 399.48 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylamino)-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 50925328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).