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

C23H25N5O4S — CID 68893763

IUPAC4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-3-ylethyl)benzenesulfonamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccnc4)cc3)cc2n(C)c1=O
InChIInChI=1S/C23H25N5O4S/c1-3-13-28-22(29)21-20(27(2)23(28)30)14-19(26-21)17-6-8-18(9-7-17)33(31,32)25-12-10-16-5-4-11-24-15-16/h4-9,11,14-15,25-26H,3,10,12-13H2,1-2H3
InChIKeyXDXKSPRUOBYBKP-UHFFFAOYSA-N
MW467.55 g/mol
LogP2.02
Rot. Bonds8

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

4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-3-ylethyl)benzenesulfonamide (PubChem CID 68893763) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is 4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-3-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-3-ylethyl)benzenesulfonamide
PubChem CID68893763
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Name4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-3-ylethyl)benzenesulfonamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccnc4)cc3)cc2n(C)c1=O
InChIInChI=1S/C23H25N5O4S/c1-3-13-28-22(29)21-20(27(2)23(28)30)14-19(26-21)17-6-8-18(9-7-17)33(31,32)25-12-10-16-5-4-11-24-15-16/h4-9,11,14-15,25-26H,3,10,12-13H2,1-2H3
InChIKeyXDXKSPRUOBYBKP-UHFFFAOYSA-N
XLogP2.02
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-3-ylethyl)benzenesulfonamide?
The IUPAC name of 4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-3-ylethyl)benzenesulfonamide (CID 68893763) is 4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-3-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-3-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-3-ylethyl)benzenesulfonamide is CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccnc4)cc3)cc2n(C)c1=O.
What is the InChIKey of 4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-3-ylethyl)benzenesulfonamide?
The InChIKey is XDXKSPRUOBYBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-3-13-28-22(29)21-20(27(2)23(28)30)14-19(26-21)17-6-8-18(9-7-17)33(31,32)25-12-10-16-5-4-11-24-15-16/h4-9,11,14-15,25-26H,3,10,12-13H2,1-2H3.
What are the key properties of 4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-3-ylethyl)benzenesulfonamide?
4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-3-ylethyl)benzenesulfonamide has a molecular weight of 467.55 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-3-ylethyl)benzenesulfonamide is sourced from PubChem (CID 68893763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).