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

C20H24N4O3S — CID 66959246

IUPAC3-methyl-5-(propan-2-ylamino)-7-(4-propan-2-ylsulfonylphenyl)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(S(=O)(=O)C(C)C)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C20H24N4O3S/c1-12(2)22-19-18-17(21-11-24(5)20(18)25)10-16(23-19)14-6-8-15(9-7-14)28(26,27)13(3)4/h6-13H,1-5H3,(H,22,23)
InChIKeyMTPDMSKHYGVJDX-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.00
Rot. Bonds5

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

3-methyl-5-(propan-2-ylamino)-7-(4-propan-2-ylsulfonylphenyl)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959246) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 3-methyl-5-(propan-2-ylamino)-7-(4-propan-2-ylsulfonylphenyl)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-5-(propan-2-ylamino)-7-(4-propan-2-ylsulfonylphenyl)pyrido[4,3-d]pyrimidin-4-one
PubChem CID66959246
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name3-methyl-5-(propan-2-ylamino)-7-(4-propan-2-ylsulfonylphenyl)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(S(=O)(=O)C(C)C)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C20H24N4O3S/c1-12(2)22-19-18-17(21-11-24(5)20(18)25)10-16(23-19)14-6-8-15(9-7-14)28(26,27)13(3)4/h6-13H,1-5H3,(H,22,23)
InChIKeyMTPDMSKHYGVJDX-UHFFFAOYSA-N
XLogP3.00
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(propan-2-ylamino)-7-(4-propan-2-ylsulfonylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-5-(propan-2-ylamino)-7-(4-propan-2-ylsulfonylphenyl)pyrido[4,3-d]pyrimidin-4-one (CID 66959246) is 3-methyl-5-(propan-2-ylamino)-7-(4-propan-2-ylsulfonylphenyl)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-5-(propan-2-ylamino)-7-(4-propan-2-ylsulfonylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-5-(propan-2-ylamino)-7-(4-propan-2-ylsulfonylphenyl)pyrido[4,3-d]pyrimidin-4-one is CC(C)Nc1nc(-c2ccc(S(=O)(=O)C(C)C)cc2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 3-methyl-5-(propan-2-ylamino)-7-(4-propan-2-ylsulfonylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is MTPDMSKHYGVJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-12(2)22-19-18-17(21-11-24(5)20(18)25)10-16(23-19)14-6-8-15(9-7-14)28(26,27)13(3)4/h6-13H,1-5H3,(H,22,23).
What are the key properties of 3-methyl-5-(propan-2-ylamino)-7-(4-propan-2-ylsulfonylphenyl)pyrido[4,3-d]pyrimidin-4-one?
3-methyl-5-(propan-2-ylamino)-7-(4-propan-2-ylsulfonylphenyl)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 400.50 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(propan-2-ylamino)-7-(4-propan-2-ylsulfonylphenyl)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).