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

C25H26FN5O4S — CID 10196060

IUPAC6-[4-[4-[(3-fluorophenyl)methyl]piperazin-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(Cc5cccc(F)c5)CC4)cc3)cc2n(C)c1=O
InChIInChI=1S/C25H26FN5O4S/c1-28-22-15-21(27-23(22)24(32)29(2)25(28)33)18-6-8-20(9-7-18)36(34,35)31-12-10-30(11-13-31)16-17-4-3-5-19(26)14-17/h3-9,14-15,27H,10-13,16H2,1-2H3
InChIKeySUOKLDPUHYJDKC-UHFFFAOYSA-N
MW511.58 g/mol
LogP1.88
Rot. Bonds5

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

6-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 10196060) has the molecular formula C25H26FN5O4S and a molecular weight of 511.58 g/mol. Its IUPAC name is 6-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID10196060
Molecular FormulaC25H26FN5O4S
Molecular Weight511.58 g/mol
Exact Mass511.17
IUPAC Name6-[4-[4-[(3-fluorophenyl)methyl]piperazin-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(Cc5cccc(F)c5)CC4)cc3)cc2n(C)c1=O
InChIInChI=1S/C25H26FN5O4S/c1-28-22-15-21(27-23(22)24(32)29(2)25(28)33)18-6-8-20(9-7-18)36(34,35)31-12-10-30(11-13-31)16-17-4-3-5-19(26)14-17/h3-9,14-15,27H,10-13,16H2,1-2H3
InChIKeySUOKLDPUHYJDKC-UHFFFAOYSA-N
XLogP1.88
TPSA100.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(3-Fluorophenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
CID 155531990
8-[4-[4-(4-Fluorophenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
CID 155534836
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
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
6-[4-(4-Benzylpiperazine-1-sulphonyl)phenyl]-1,3-dimethyl-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 10311222
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-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 10196060) is 6-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-[4-[(3-fluorophenyl)methyl]piperazin-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(Cc5cccc(F)c5)CC4)cc3)cc2n(C)c1=O.
What is the InChIKey of 6-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is SUOKLDPUHYJDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4S/c1-28-22-15-21(27-23(22)24(32)29(2)25(28)33)18-6-8-20(9-7-18)36(34,35)31-12-10-30(11-13-31)16-17-4-3-5-19(26)14-17/h3-9,14-15,27H,10-13,16H2,1-2H3.
What are the key properties of 6-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
6-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 511.58 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1,3-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10196060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).