N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide

C57H66F3N17O6S2 — CID 161141821

IUPACN-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(NS(=O)(=O)Cc5ccccc5[N+](=O)[O-])c(F)c4)c4c(N)ncnc43)CC2)CC1.CN1CCN(C2CCC(n3nc(-c4ccc(NS(=O)(=O)c5ccccc5F)c(F)c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C29H34FN9O4S.C28H32F2N8O2S/c1-36-12-14-37(15-13-36)21-7-9-22(10-8-21)38-29-26(28(31)32-18-33-29)27(34-38)19-6-11-24(23(30)16-19)35-44(42,43)17-20-4-2-3-5-25(20)39(40)41;1-36-12-14-37(15-13-36)19-7-9-20(10-8-19)38-28-25(27(31)32-17-33-28)26(34-38)18-6-11-23(22(30)16-18)35-41(39,40)24-5-3-2-4-21(24)29/h2-6,11,16,18,21-22,35H,7-10,12-15,17H2,1H3,(H2,31,32,33);2-6,11,16-17,19-20,35H,7-10,12-15H2,1H3,(H2,31,32,33)
InChIKeyUNNVFKMAIPMPDV-UHFFFAOYSA-N
MW1206.40 g/mol
LogP7.68
Rot. Bonds14

About N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide (PubChem CID 161141821) has the molecular formula C57H66F3N17O6S2 and a molecular weight of 1206.40 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-fluorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide
PubChem CID161141821
Molecular FormulaC57H66F3N17O6S2
Molecular Weight1206.40 g/mol
Exact Mass1205.48
IUPAC NameN-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(NS(=O)(=O)Cc5ccccc5[N+](=O)[O-])c(F)c4)c4c(N)ncnc43)CC2)CC1.CN1CCN(C2CCC(n3nc(-c4ccc(NS(=O)(=O)c5ccccc5F)c(F)c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C29H34FN9O4S.C28H32F2N8O2S/c1-36-12-14-37(15-13-36)21-7-9-22(10-8-21)38-29-26(28(31)32-18-33-29)27(34-38)19-6-11-24(23(30)16-19)35-44(42,43)17-20-4-2-3-5-25(20)39(40)41;1-36-12-14-37(15-13-36)19-7-9-20(10-8-19)38-28-25(27(31)32-17-33-28)26(34-38)18-6-11-23(22(30)16-18)35-41(39,40)24-5-3-2-4-21(24)29/h2-6,11,16,18,21-22,35H,7-10,12-15,17H2,1H3,(H2,31,32,33);2-6,11,16-17,19-20,35H,7-10,12-15H2,1H3,(H2,31,32,33)
InChIKeyUNNVFKMAIPMPDV-UHFFFAOYSA-N
XLogP7.68
TPSA287.68 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001206.40
LogP ≤ 57.68
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-fluorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide 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-fluorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide?
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-fluorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide (CID 161141821) is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide.
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-fluorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide?
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-fluorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide is CN1CCN(C2CCC(n3nc(-c4ccc(NS(=O)(=O)Cc5ccccc5[N+](=O)[O-])c(F)c4)c4c(N)ncnc43)CC2)CC1.CN1CCN(C2CCC(n3nc(-c4ccc(NS(=O)(=O)c5ccccc5F)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-fluorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide?
The InChIKey is UNNVFKMAIPMPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN9O4S.C28H32F2N8O2S/c1-36-12-14-37(15-13-36)21-7-9-22(10-8-21)38-29-26(28(31)32-18-33-29)27(34-38)19-6-11-24(23(30)16-19)35-44(42,43)17-20-4-2-3-5-25(20)39(40)41;1-36-12-14-37(15-13-36)19-7-9-20(10-8-19)38-28-25(27(31)32-17-33-28)26(34-38)18-6-11-23(22(30)16-18)35-41(39,40)24-5-3-2-4-21(24)29/h2-6,11,16,18,21-22,35H,7-10,12-15,17H2,1H3,(H2,31,32,33);2-6,11,16-17,19-20,35H,7-10,12-15H2,1H3,(H2,31,32,33).
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-fluorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide?
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide has a molecular weight of 1206.40 g/mol, XLogP of 7.68, 14 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-fluorobenzenesulfonamide;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-1-(2-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 161141821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).