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

C23H25N5O4S — CID 10238677

IUPAC4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-ylethyl)benzenesulfonamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCc4ccccn4)cc3)cc2n(C)c1=O
InChIInChI=1S/C23H25N5O4S/c1-3-14-28-22(29)21-20(27(2)23(28)30)15-19(26-21)16-7-9-18(10-8-16)33(31,32)25-13-11-17-6-4-5-12-24-17/h4-10,12,15,25-26H,3,11,13-14H2,1-2H3
InChIKeyAVWBSFSALRNJKJ-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-2-ylethyl)benzenesulfonamide

4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-ylethyl)benzenesulfonamide (PubChem CID 10238677) 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-2-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-ylethyl)benzenesulfonamide
PubChem CID10238677
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-2-ylethyl)benzenesulfonamide
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCc4ccccn4)cc3)cc2n(C)c1=O
InChIInChI=1S/C23H25N5O4S/c1-3-14-28-22(29)21-20(27(2)23(28)30)15-19(26-21)16-7-9-18(10-8-16)33(31,32)25-13-11-17-6-4-5-12-24-17/h4-10,12,15,25-26H,3,11,13-14H2,1-2H3
InChIKeyAVWBSFSALRNJKJ-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-2-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-2-ylethyl)benzenesulfonamide (CID 10238677) is 4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-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-2-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-2-ylethyl)benzenesulfonamide is CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NCCc4ccccn4)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-2-ylethyl)benzenesulfonamide?
The InChIKey is AVWBSFSALRNJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-3-14-28-22(29)21-20(27(2)23(28)30)15-19(26-21)16-7-9-18(10-8-16)33(31,32)25-13-11-17-6-4-5-12-24-17/h4-10,12,15,25-26H,3,11,13-14H2,1-2H3.
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-2-ylethyl)benzenesulfonamide?
4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-pyridin-2-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-2-ylethyl)benzenesulfonamide is sourced from PubChem (CID 10238677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).