4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide

C22H23N5O4S — CID 68895701

IUPAC4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCc4ccccn4)cc3)cc2n(CC)c1=O
InChIInChI=1S/C22H23N5O4S/c1-3-26-19-13-18(25-20(19)21(28)27(4-2)22(26)29)15-8-10-17(11-9-15)32(30,31)24-14-16-7-5-6-12-23-16/h5-13,24-25H,3-4,14H2,1-2H3
InChIKeyKQXYMKLZOSNMBC-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.07
Rot. Bonds7

About 4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide

4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide (PubChem CID 68895701) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is 4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
PubChem CID68895701
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Name4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCc4ccccn4)cc3)cc2n(CC)c1=O
InChIInChI=1S/C22H23N5O4S/c1-3-26-19-13-18(25-20(19)21(28)27(4-2)22(26)29)15-8-10-17(11-9-15)32(30,31)24-14-16-7-5-6-12-23-16/h5-13,24-25H,3-4,14H2,1-2H3
InChIKeyKQXYMKLZOSNMBC-UHFFFAOYSA-N
XLogP2.07
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide (CID 68895701) is 4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide is CCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCc4ccccn4)cc3)cc2n(CC)c1=O.
What is the InChIKey of 4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The InChIKey is KQXYMKLZOSNMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-3-26-19-13-18(25-20(19)21(28)27(4-2)22(26)29)15-8-10-17(11-9-15)32(30,31)24-14-16-7-5-6-12-23-16/h5-13,24-25H,3-4,14H2,1-2H3.
What are the key properties of 4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide?
4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide has a molecular weight of 453.52 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(pyridin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 68895701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).