6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C25H27N5O4S — CID 10311222

IUPAC6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)cc3)cc2n(C)c1=O
InChIInChI=1S/C25H27N5O4S/c1-27-22-16-21(26-23(22)24(31)28(2)25(27)32)19-8-10-20(11-9-19)35(33,34)30-14-12-29(13-15-30)17-18-6-4-3-5-7-18/h3-11,16,26H,12-15,17H2,1-2H3
InChIKeyBZIYNOFERKYDGM-UHFFFAOYSA-N
MW493.59 g/mol
LogP1.74
Rot. Bonds5

About 6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 10311222) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is 6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID10311222
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Name6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)cc3)cc2n(C)c1=O
InChIInChI=1S/C25H27N5O4S/c1-27-22-16-21(26-23(22)24(31)28(2)25(27)32)19-8-10-20(11-9-19)35(33,34)30-14-12-29(13-15-30)17-18-6-4-3-5-7-18/h3-11,16,26H,12-15,17H2,1-2H3
InChIKeyBZIYNOFERKYDGM-UHFFFAOYSA-N
XLogP1.74
TPSA100.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

6-(4-{[4-(4-bromobenzyl)piperazin-1-yl]sulfonyl}phenyl)-1,3-dimethyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
CID 16037920
8-[4-(4-Phenylpiperazin-1-yl)sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
CID 155564465
N-(1-benzylpiperidin-4-yl)-4-(2,4-dioxo-1,3-dipropyl-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
CID 10153029
6-(4-(4-(3-fluorobenzyl)piperazin-1-ylsulfonyl)phenyl)-1,3-dimethyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
CID 10196060
N-(1-(4-fluorobenzyl)piperidin-4-yl)-4-(1,3-diethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)benzenesulfonamide
CID 10196517
6-(4-(4-((5-chlorothiophen-2-yl)methyl)piperazin-1-ylsulfonyl)phenyl)-1,3-dimethyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
CID 10218183
4-(1,3-dimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(pyridin-2-yl)benzenesulfonamide
CID 10237847
4-(1-methyl-2,4-dioxo-3-propyl-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-(pyridin-2-yl)ethyl)benzenesulfonamide
CID 10238677
4-(1,3-dimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-(pyridin-2-yl)ethyl)benzenesulfonamide
CID 10288169
1,3-dimethyl-6-phenyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
CID 12267225
4-(1,3-diethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-(pyridin-2-yl)ethyl)benzenesulfonamide
CID 44413096
4-((4-(4-(1-methyl-2,4-dioxo-3-propyl-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)phenylsulfonyl)piperazin-1-yl)methyl)benzonitrile
CID 44413106

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 10311222) is 6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)cc3)cc2n(C)c1=O.
What is the InChIKey of 6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is BZIYNOFERKYDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-27-22-16-21(26-23(22)24(31)28(2)25(27)32)19-8-10-20(11-9-19)35(33,34)30-14-12-29(13-15-30)17-18-6-4-3-5-7-18/h3-11,16,26H,12-15,17H2,1-2H3.
What are the key properties of 6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 493.59 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10311222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).