N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-4-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide

C26H23ClF2N8O2S — CID 135156309

IUPACN-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-4-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
SMILESCn1cc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(NS(=O)(=O)c5ccc(F)c(F)c5)CC4)ncnc32)cn1
InChIInChI=1S/C26H23ClF2N8O2S/c1-35-14-17(13-32-35)37-24(19-4-2-3-5-20(19)27)33-23-25(30-15-31-26(23)37)36-10-8-16(9-11-36)34-40(38,39)18-6-7-21(28)22(29)12-18/h2-7,12-16,34H,8-11H2,1H3
InChIKeyNMMPHFPXASLIAQ-UHFFFAOYSA-N
MW585.04 g/mol
LogP4.09
Rot. Bonds6

About N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-4-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide

N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-4-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide (PubChem CID 135156309) has the molecular formula C26H23ClF2N8O2S and a molecular weight of 585.04 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-4-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-4-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
PubChem CID135156309
Molecular FormulaC26H23ClF2N8O2S
Molecular Weight585.04 g/mol
Exact Mass584.13
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-4-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
SMILESCn1cc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(NS(=O)(=O)c5ccc(F)c(F)c5)CC4)ncnc32)cn1
InChIInChI=1S/C26H23ClF2N8O2S/c1-35-14-17(13-32-35)37-24(19-4-2-3-5-20(19)27)33-23-25(30-15-31-26(23)37)36-10-8-16(9-11-36)34-40(38,39)18-6-7-21(28)22(29)12-18/h2-7,12-16,34H,8-11H2,1H3
InChIKeyNMMPHFPXASLIAQ-UHFFFAOYSA-N
XLogP4.09
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.04
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-piperidinyl]benzenesulfonamide
CID 71460978
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide
CID 135156190
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)pyridin-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
CID 135156454
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
CID 135156501
Imidazo[1,2-a]pyridine derivative, 2b
CID 25023754
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1H-pyrazole-4-sulfonamide
CID 127045770
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide
CID 155531768
N-(5-(2-aminoimidazo[1,2-b]pyridazin-6-yl)-2-chloropyridin-3-yl)-4-fluorobenzenesulfonamide
CID 44125256
N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)-1-methyl-1H-pyrazole-4-sulfonamide
CID 57343972
5-chloro-2-fluoro-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
CID 71537544
N-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purine-6-yl]piperidine-4-yl]trifluoromethanesulfonamide
CID 72713633
2-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]ethanesulfonamide
CID 134325076

Frequently Asked Questions

What is the IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-4-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-4-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide (CID 135156309) is N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-4-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-4-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-4-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide is Cn1cc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(NS(=O)(=O)c5ccc(F)c(F)c5)CC4)ncnc32)cn1.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-4-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide?
The InChIKey is NMMPHFPXASLIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N8O2S/c1-35-14-17(13-32-35)37-24(19-4-2-3-5-20(19)27)33-23-25(30-15-31-26(23)37)36-10-8-16(9-11-36)34-40(38,39)18-6-7-21(28)22(29)12-18/h2-7,12-16,34H,8-11H2,1H3.
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-4-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide?
N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-4-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide has a molecular weight of 585.04 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-4-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 135156309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).