N-[3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide

C25H32FN7O2S — CID 129046573

IUPACN-[3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
SMILESCN1CCN(c2ccc(Nc3ncc(F)c(Nc4cccc(NS(=O)(=O)C(C)(C)C)c4)n3)cc2)CC1
InChIInChI=1S/C25H32FN7O2S/c1-25(2,3)36(34,35)31-20-7-5-6-19(16-20)28-23-22(26)17-27-24(30-23)29-18-8-10-21(11-9-18)33-14-12-32(4)13-15-33/h5-11,16-17,31H,12-15H2,1-4H3,(H2,27,28,29,30)
InChIKeyHIHJHCTXSXMZGS-UHFFFAOYSA-N
MW513.64 g/mol
LogP4.39
Rot. Bonds7

About N-[3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide

N-[3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 129046573) has the molecular formula C25H32FN7O2S and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
PubChem CID129046573
Molecular FormulaC25H32FN7O2S
Molecular Weight513.64 g/mol
Exact Mass513.23
IUPAC NameN-[3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
SMILESCN1CCN(c2ccc(Nc3ncc(F)c(Nc4cccc(NS(=O)(=O)C(C)(C)C)c4)n3)cc2)CC1
InChIInChI=1S/C25H32FN7O2S/c1-25(2,3)36(34,35)31-20-7-5-6-19(16-20)28-23-22(26)17-27-24(30-23)29-18-8-10-21(11-9-18)33-14-12-32(4)13-15-33/h5-11,16-17,31H,12-15H2,1-4H3,(H2,27,28,29,30)
InChIKeyHIHJHCTXSXMZGS-UHFFFAOYSA-N
XLogP4.39
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide (CID 129046573) is N-[3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide is CN1CCN(c2ccc(Nc3ncc(F)c(Nc4cccc(NS(=O)(=O)C(C)(C)C)c4)n3)cc2)CC1.
What is the InChIKey of N-[3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide?
The InChIKey is HIHJHCTXSXMZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN7O2S/c1-25(2,3)36(34,35)31-20-7-5-6-19(16-20)28-23-22(26)17-27-24(30-23)29-18-8-10-21(11-9-18)33-14-12-32(4)13-15-33/h5-11,16-17,31H,12-15H2,1-4H3,(H2,27,28,29,30).
What are the key properties of N-[3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide?
N-[3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 513.64 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 129046573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).