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

C28H31Cl2FN8O2S — CID 20817419

IUPACN-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(NS(=O)(=O)c5c(Cl)cccc5Cl)c(F)c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C28H31Cl2FN8O2S/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/h2-5,10,15-16,18-19,36H,6-9,11-14H2,1H3,(H2,32,33,34)
InChIKeyQPSZWFXPBOKKKE-UHFFFAOYSA-N
MW633.58 g/mol
LogP5.05
Rot. Bonds6

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]-2,6-dichlorobenzenesulfonamide (PubChem CID 20817419) has the molecular formula C28H31Cl2FN8O2S and a molecular weight of 633.58 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.

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
PubChem CID20817419
Molecular FormulaC28H31Cl2FN8O2S
Molecular Weight633.58 g/mol
Exact Mass632.17
IUPAC NameN-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(NS(=O)(=O)c5c(Cl)cccc5Cl)c(F)c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C28H31Cl2FN8O2S/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/h2-5,10,15-16,18-19,36H,6-9,11-14H2,1H3,(H2,32,33,34)
InChIKeyQPSZWFXPBOKKKE-UHFFFAOYSA-N
XLogP5.05
TPSA122.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.58
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide 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?
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 (CID 20817419) is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide.
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?
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 is CN1CCN(C2CCC(n3nc(-c4ccc(NS(=O)(=O)c5c(Cl)cccc5Cl)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?
The InChIKey is QPSZWFXPBOKKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2FN8O2S/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/h2-5,10,15-16,18-19,36H,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]-2,6-dichlorobenzenesulfonamide has a molecular weight of 633.58 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 20817419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).