4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzenesulfonamide

C28H32FN5O4S — CID 10196517

IUPAC4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzenesulfonamide
SMILESCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NC4CCN(Cc5ccc(F)cc5)CC4)cc3)cc2n(CC)c1=O
InChIInChI=1S/C28H32FN5O4S/c1-3-33-25-17-24(30-26(25)27(35)34(4-2)28(33)36)20-7-11-23(12-8-20)39(37,38)31-22-13-15-32(16-14-22)18-19-5-9-21(29)10-6-19/h5-12,17,22,30-31H,3-4,13-16,18H2,1-2H3
InChIKeyFHNRQFQBRJWCQY-UHFFFAOYSA-N
MW553.66 g/mol
LogP3.28
Rot. Bonds8

About 4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzenesulfonamide

4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 10196517) has the molecular formula C28H32FN5O4S and a molecular weight of 553.66 g/mol. Its IUPAC name is 4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzenesulfonamide
PubChem CID10196517
Molecular FormulaC28H32FN5O4S
Molecular Weight553.66 g/mol
Exact Mass553.22
IUPAC Name4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzenesulfonamide
SMILESCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NC4CCN(Cc5ccc(F)cc5)CC4)cc3)cc2n(CC)c1=O
InChIInChI=1S/C28H32FN5O4S/c1-3-33-25-17-24(30-26(25)27(35)34(4-2)28(33)36)20-7-11-23(12-8-20)39(37,38)31-22-13-15-32(16-14-22)18-19-5-9-21(29)10-6-19/h5-12,17,22,30-31H,3-4,13-16,18H2,1-2H3
InChIKeyFHNRQFQBRJWCQY-UHFFFAOYSA-N
XLogP3.28
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzenesulfonamide 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
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
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
6-(4-(4-(4-fluorobenzyl)piperazin-1-ylsulfonyl)phenyl)-1,3-dimethyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
CID 44413112
6-(4-(4-(3-fluorobenzyl)piperazin-1-ylsulfonyl)phenyl)-1,3-diethyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione
CID 44413113

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzenesulfonamide (CID 10196517) is 4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzenesulfonamide is CCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)NC4CCN(Cc5ccc(F)cc5)CC4)cc3)cc2n(CC)c1=O.
What is the InChIKey of 4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is FHNRQFQBRJWCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O4S/c1-3-33-25-17-24(30-26(25)27(35)34(4-2)28(33)36)20-7-11-23(12-8-20)39(37,38)31-22-13-15-32(16-14-22)18-19-5-9-21(29)10-6-19/h5-12,17,22,30-31H,3-4,13-16,18H2,1-2H3.
What are the key properties of 4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzenesulfonamide?
4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 553.66 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-diethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 10196517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).