N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide

C56H63Cl2F2N17O6S2 — CID 159572078

IUPACN-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(NS(=O)(=O)c5c(Cl)cccc5Cl)c(F)c4)c4c(N)ncnc43)CC2)CC1.CN1CCN(C2CCC(n3nc(-c4ccc(NS(=O)(=O)c5ccccc5[N+](=O)[O-])c(F)c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C28H31Cl2FN8O2S.C28H32FN9O4S/c1-37-11-13-38(14-12-37)18-6-8-19(9-7-18)39-28-24(27(32)33-16-34-28)25(35-39)17-5-10-23(22(31)15-17)36-42(40,41)26-20(29)3-2-4-21(26)30;1-35-12-14-36(15-13-35)19-7-9-20(10-8-19)37-28-25(27(30)31-17-32-28)26(33-37)18-6-11-22(21(29)16-18)34-43(41,42)24-5-3-2-4-23(24)38(39)40/h2-5,10,15-16,18-19,36H,6-9,11-14H2,1H3,(H2,32,33,34);2-6,11,16-17,19-20,34H,7-10,12-15H2,1H3,(H2,30,31,32)
InChIKeyLLDAZTMOIJKWJX-UHFFFAOYSA-N
MW1243.27 g/mol
LogP8.71
Rot. Bonds13

About N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide (PubChem CID 159572078) has the molecular formula C56H63Cl2F2N17O6S2 and a molecular weight of 1243.27 g/mol. Its IUPAC name is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide
PubChem CID159572078
Molecular FormulaC56H63Cl2F2N17O6S2
Molecular Weight1243.27 g/mol
Exact Mass1241.39
IUPAC NameN-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(NS(=O)(=O)c5c(Cl)cccc5Cl)c(F)c4)c4c(N)ncnc43)CC2)CC1.CN1CCN(C2CCC(n3nc(-c4ccc(NS(=O)(=O)c5ccccc5[N+](=O)[O-])c(F)c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C28H31Cl2FN8O2S.C28H32FN9O4S/c1-37-11-13-38(14-12-37)18-6-8-19(9-7-18)39-28-24(27(32)33-16-34-28)25(35-39)17-5-10-23(22(31)15-17)36-42(40,41)26-20(29)3-2-4-21(26)30;1-35-12-14-36(15-13-35)19-7-9-20(10-8-19)37-28-25(27(30)31-17-32-28)26(33-37)18-6-11-22(21(29)16-18)34-43(41,42)24-5-3-2-4-23(24)38(39)40/h2-5,10,15-16,18-19,36H,6-9,11-14H2,1H3,(H2,32,33,34);2-6,11,16-17,19-20,34H,7-10,12-15H2,1H3,(H2,30,31,32)
InChIKeyLLDAZTMOIJKWJX-UHFFFAOYSA-N
XLogP8.71
TPSA287.68 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.27
LogP ≤ 58.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide with MolForge

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Related Compounds

N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,4-dichlorobenzenesulfonamide
CID 20817394
N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide
CID 20817395
N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-chloro-4-fluorobenzenesulfonamide
CID 20817398
N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide
CID 20817400
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,4-dichlorobenzenesulfonamide
CID 20817418
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide
CID 20817419
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-nitrobenzenesulfonamide
CID 20817422
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,3-dichlorobenzenesulfonamide
CID 59118066
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 59118071
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-chloro-4-fluorobenzenesulfonamide
CID 59118098
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide
CID 59981429
1-[1-(2-chlorophenyl)sulfonylpyrazolo[3,4-d]pyrimidin-6-yl]-1,2-bis[4-[(3R)-3-methylpiperazin-1-yl]phenyl]-2-(1-quinolin-8-ylsulfonylpyrazolo[3,4-d]pyrimidin-6-yl)hydrazine
CID 122439038

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide (CID 159572078) is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide is CN1CCN(C2CCC(n3nc(-c4ccc(NS(=O)(=O)c5c(Cl)cccc5Cl)c(F)c4)c4c(N)ncnc43)CC2)CC1.CN1CCN(C2CCC(n3nc(-c4ccc(NS(=O)(=O)c5ccccc5[N+](=O)[O-])c(F)c4)c4c(N)ncnc43)CC2)CC1.
What is the InChIKey of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide?
The InChIKey is LLDAZTMOIJKWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2FN8O2S.C28H32FN9O4S/c1-37-11-13-38(14-12-37)18-6-8-19(9-7-18)39-28-24(27(32)33-16-34-28)25(35-39)17-5-10-23(22(31)15-17)36-42(40,41)26-20(29)3-2-4-21(26)30;1-35-12-14-36(15-13-35)19-7-9-20(10-8-19)37-28-25(27(30)31-17-32-28)26(33-37)18-6-11-22(21(29)16-18)34-43(41,42)24-5-3-2-4-23(24)38(39)40/h2-5,10,15-16,18-19,36H,6-9,11-14H2,1H3,(H2,32,33,34);2-6,11,16-17,19-20,34H,7-10,12-15H2,1H3,(H2,30,31,32).
What are the key properties of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide?
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide has a molecular weight of 1243.27 g/mol, XLogP of 8.71, 13 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 159572078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).