6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-7-chloro-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C25H26ClN5O4S — CID 68895171

IUPAC6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-7-chloro-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)c(Cl)c2n(C)c1=O
InChIInChI=1S/C25H26ClN5O4S/c1-28-23-20(26)21(27-22(23)24(32)29(2)25(28)33)18-8-10-19(11-9-18)36(34,35)31-14-12-30(13-15-31)16-17-6-4-3-5-7-17/h3-11,27H,12-16H2,1-2H3
InChIKeyZKYYKBMZJCVESN-UHFFFAOYSA-N
MW528.03 g/mol
LogP2.39
Rot. Bonds5

About 6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-7-chloro-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione

6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-7-chloro-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 68895171) has the molecular formula C25H26ClN5O4S and a molecular weight of 528.03 g/mol. Its IUPAC name is 6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-7-chloro-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-7-chloro-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID68895171
Molecular FormulaC25H26ClN5O4S
Molecular Weight528.03 g/mol
Exact Mass527.14
IUPAC Name6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-7-chloro-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)c(Cl)c2n(C)c1=O
InChIInChI=1S/C25H26ClN5O4S/c1-28-23-20(26)21(27-22(23)24(32)29(2)25(28)33)18-8-10-19(11-9-18)36(34,35)31-14-12-30(13-15-31)16-17-6-4-3-5-7-17/h3-11,27H,12-16H2,1-2H3
InChIKeyZKYYKBMZJCVESN-UHFFFAOYSA-N
XLogP2.39
TPSA100.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.03
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-7-chloro-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 68894632
6-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-3-methyl-1-propyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 68896833
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073
6-[4-[4-(furan-3-ylmethyl)piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 68893198
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
1-benzyl-4-(2,3-dichlorophenyl)sulfonylpiperazine;hydrochloride
CID 2729556
1-benzyl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine
CID 1239307
6-[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1,3-diethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 68970130
1-benzyl-4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine
CID 26945817
1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 1364863
6-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 46673823
1-(benzenesulfonyl)-4-[(2,6-dichlorophenyl)methyl]piperazine
CID 8743546

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-7-chloro-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-7-chloro-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 68895171) is 6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-7-chloro-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]-7-chloro-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-7-chloro-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)c(Cl)c2n(C)c1=O.
What is the InChIKey of 6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-7-chloro-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is ZKYYKBMZJCVESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O4S/c1-28-23-20(26)21(27-22(23)24(32)29(2)25(28)33)18-8-10-19(11-9-18)36(34,35)31-14-12-30(13-15-31)16-17-6-4-3-5-7-17/h3-11,27H,12-16H2,1-2H3.
What are the key properties of 6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-7-chloro-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
6-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-7-chloro-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 528.03 g/mol, XLogP of 2.39, 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]-7-chloro-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 68895171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).