4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide

C17H19N5O3S — CID 50924593

IUPAC4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESCC(C)Nc1nc(-c2ccc(S(N)(=O)=O)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C17H19N5O3S/c1-10(2)20-16-15-14(19-9-22(3)17(15)23)8-13(21-16)11-4-6-12(7-5-11)26(18,24)25/h4-10H,1-3H3,(H,20,21)(H2,18,24,25)
InChIKeyUYLICMCCBDDQFE-UHFFFAOYSA-N
MW373.44 g/mol
LogP1.46
Rot. Bonds4

About 4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide

4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide (PubChem CID 50924593) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide
PubChem CID50924593
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESCC(C)Nc1nc(-c2ccc(S(N)(=O)=O)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C17H19N5O3S/c1-10(2)20-16-15-14(19-9-22(3)17(15)23)8-13(21-16)11-4-6-12(7-5-11)26(18,24)25/h4-10H,1-3H3,(H,20,21)(H2,18,24,25)
InChIKeyUYLICMCCBDDQFE-UHFFFAOYSA-N
XLogP1.46
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide?
The IUPAC name of 4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide (CID 50924593) is 4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide is CC(C)Nc1nc(-c2ccc(S(N)(=O)=O)cc2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide?
The InChIKey is UYLICMCCBDDQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-10(2)20-16-15-14(19-9-22(3)17(15)23)8-13(21-16)11-4-6-12(7-5-11)26(18,24)25/h4-10H,1-3H3,(H,20,21)(H2,18,24,25).
What are the key properties of 4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide?
4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide has a molecular weight of 373.44 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide is sourced from PubChem (CID 50924593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).