3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

C19H23N5O3S — CID 66959192

IUPAC3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCNc1ccc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)cc1S(C)(=O)=O
InChIInChI=1S/C19H23N5O3S/c1-11(2)22-18-17-15(21-10-24(4)19(17)25)9-14(23-18)12-6-7-13(20-3)16(8-12)28(5,26)27/h6-11,20H,1-5H3,(H,22,23)
InChIKeyWGNKZFPLMXCUPE-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.26
Rot. Bonds5

About 3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959192) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
PubChem CID66959192
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCNc1ccc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)cc1S(C)(=O)=O
InChIInChI=1S/C19H23N5O3S/c1-11(2)22-18-17-15(21-10-24(4)19(17)25)9-14(23-18)12-6-7-13(20-3)16(8-12)28(5,26)27/h6-11,20H,1-5H3,(H,22,23)
InChIKeyWGNKZFPLMXCUPE-UHFFFAOYSA-N
XLogP2.26
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (CID 66959192) is 3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is CNc1ccc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)cc1S(C)(=O)=O.
What is the InChIKey of 3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is WGNKZFPLMXCUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-11(2)22-18-17-15(21-10-24(4)19(17)25)9-14(23-18)12-6-7-13(20-3)16(8-12)28(5,26)27/h6-11,20H,1-5H3,(H,22,23).
What are the key properties of 3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 401.49 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).