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-(trifluoromethoxy)benzenesulfonamide

C57H63Cl2F5N16O5S2 — CID 159359006

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-(trifluoromethoxy)benzenesulfonamide
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)c5ccccc5OC(F)(F)F)c(F)c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C29H32F4N8O3S.C28H31Cl2FN8O2S/c1-39-12-14-40(15-13-39)19-7-9-20(10-8-19)41-28-25(27(34)35-17-36-28)26(37-41)18-6-11-22(21(30)16-18)38-45(42,43)24-5-3-2-4-23(24)44-29(31,32)33;1-37-11-13-38(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/h2-6,11,16-17,19-20,38H,7-10,12-15H2,1H3,(H2,34,35,36);2-5,10,15-16,18-19,36H,6-9,11-14H2,1H3,(H2,32,33,34)
InChIKeyLIHFIMXFUHOANJ-UHFFFAOYSA-N
MW1282.27 g/mol
LogP9.70
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-(trifluoromethoxy)benzenesulfonamide

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-(trifluoromethoxy)benzenesulfonamide (PubChem CID 159359006) has the molecular formula C57H63Cl2F5N16O5S2 and a molecular weight of 1282.27 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-(trifluoromethoxy)benzenesulfonamide.

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-(trifluoromethoxy)benzenesulfonamide
PubChem CID159359006
Molecular FormulaC57H63Cl2F5N16O5S2
Molecular Weight1282.27 g/mol
Exact Mass1280.39
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-(trifluoromethoxy)benzenesulfonamide
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)c5ccccc5OC(F)(F)F)c(F)c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C29H32F4N8O3S.C28H31Cl2FN8O2S/c1-39-12-14-40(15-13-39)19-7-9-20(10-8-19)41-28-25(27(34)35-17-36-28)26(37-41)18-6-11-22(21(30)16-18)38-45(42,43)24-5-3-2-4-23(24)44-29(31,32)33;1-37-11-13-38(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/h2-6,11,16-17,19-20,38H,7-10,12-15H2,1H3,(H2,34,35,36);2-5,10,15-16,18-19,36H,6-9,11-14H2,1H3,(H2,32,33,34)
InChIKeyLIHFIMXFUHOANJ-UHFFFAOYSA-N
XLogP9.70
TPSA253.77 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001282.27
LogP ≤ 59.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

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-(trifluoromethoxy)benzenesulfonamide with MolForge

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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-(trifluoromethoxy)benzenesulfonamide?
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-(trifluoromethoxy)benzenesulfonamide (CID 159359006) 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-(trifluoromethoxy)benzenesulfonamide.
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-(trifluoromethoxy)benzenesulfonamide?
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-(trifluoromethoxy)benzenesulfonamide 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)c5ccccc5OC(F)(F)F)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-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is LIHFIMXFUHOANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N8O3S.C28H31Cl2FN8O2S/c1-39-12-14-40(15-13-39)19-7-9-20(10-8-19)41-28-25(27(34)35-17-36-28)26(37-41)18-6-11-22(21(30)16-18)38-45(42,43)24-5-3-2-4-23(24)44-29(31,32)33;1-37-11-13-38(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/h2-6,11,16-17,19-20,38H,7-10,12-15H2,1H3,(H2,34,35,36);2-5,10,15-16,18-19,36H,6-9,11-14H2,1H3,(H2,32,33,34).
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-(trifluoromethoxy)benzenesulfonamide?
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-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 1282.27 g/mol, XLogP of 9.70, 13 rotatable bonds, 4 hydrogen bond donors, and 19 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-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 159359006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).