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

C19H23N5O3S — CID 66959597

IUPACN-ethyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESCCNS(=O)(=O)c1cccc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)c1
InChIInChI=1S/C19H23N5O3S/c1-5-21-28(26,27)14-8-6-7-13(9-14)15-10-16-17(18(23-15)22-12(2)3)19(25)24(4)11-20-16/h6-12,21H,5H2,1-4H3,(H,22,23)
InChIKeyXXNCMICOWGTNMX-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.11
Rot. Bonds6

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

N-ethyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide (PubChem CID 66959597) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-ethyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide
PubChem CID66959597
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC NameN-ethyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide
SMILESCCNS(=O)(=O)c1cccc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)c1
InChIInChI=1S/C19H23N5O3S/c1-5-21-28(26,27)14-8-6-7-13(9-14)15-10-16-17(18(23-15)22-12(2)3)19(25)24(4)11-20-16/h6-12,21H,5H2,1-4H3,(H,22,23)
InChIKeyXXNCMICOWGTNMX-UHFFFAOYSA-N
XLogP2.11
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide?
The IUPAC name of N-ethyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide (CID 66959597) is N-ethyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide.
What is the SMILES notation for N-ethyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide?
The canonical SMILES for N-ethyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide is CCNS(=O)(=O)c1cccc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)c1.
What is the InChIKey of N-ethyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide?
The InChIKey is XXNCMICOWGTNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-5-21-28(26,27)14-8-6-7-13(9-14)15-10-16-17(18(23-15)22-12(2)3)19(25)24(4)11-20-16/h6-12,21H,5H2,1-4H3,(H,22,23).
What are the key properties of N-ethyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide?
N-ethyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide has a molecular weight of 401.49 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[3-methyl-4-oxo-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-7-yl]benzenesulfonamide is sourced from PubChem (CID 66959597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).