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

C28H32FN9O4S — CID 59981429

IUPACN-[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)c5ccccc5[N+](=O)[O-])c(F)c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C28H32FN9O4S/c1-35-12-14-36(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/h2-6,11,16-17,19-20,34H,7-10,12-15H2,1H3,(H2,30,31,32)
InChIKeyWXGIHEXXHSQKPI-UHFFFAOYSA-N
MW609.69 g/mol
LogP3.65
Rot. Bonds7

About 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-nitrobenzenesulfonamide (PubChem CID 59981429) has the molecular formula C28H32FN9O4S and a molecular weight of 609.69 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-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-nitrobenzenesulfonamide
PubChem CID59981429
Molecular FormulaC28H32FN9O4S
Molecular Weight609.69 g/mol
Exact Mass609.23
IUPAC NameN-[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)c5ccccc5[N+](=O)[O-])c(F)c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C28H32FN9O4S/c1-35-12-14-36(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/h2-6,11,16-17,19-20,34H,7-10,12-15H2,1H3,(H2,30,31,32)
InChIKeyWXGIHEXXHSQKPI-UHFFFAOYSA-N
XLogP3.65
TPSA165.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.69
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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-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-nitrobenzenesulfonamide (CID 59981429) is 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-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-nitrobenzenesulfonamide is 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-nitrobenzenesulfonamide?
The InChIKey is WXGIHEXXHSQKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN9O4S/c1-35-12-14-36(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/h2-6,11,16-17,19-20,34H,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-nitrobenzenesulfonamide?
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 609.69 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 11 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-nitrobenzenesulfonamide is sourced from PubChem (CID 59981429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).