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

C26H34FN7O2S — CID 129046619

IUPACN-[2-fluoro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc(F)c(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C26H34FN7O2S/c1-18-17-28-25(30-19-6-9-21(10-7-19)34-14-12-33(5)13-15-34)31-24(18)29-20-8-11-22(27)23(16-20)32-37(35,36)26(2,3)4/h6-11,16-17,32H,12-15H2,1-5H3,(H2,28,29,30,31)
InChIKeyGLAWLUJGNJXOHT-UHFFFAOYSA-N
MW527.67 g/mol
LogP4.70
Rot. Bonds7

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

N-[2-fluoro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 129046619) has the molecular formula C26H34FN7O2S and a molecular weight of 527.67 g/mol. Its IUPAC name is N-[2-fluoro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
PubChem CID129046619
Molecular FormulaC26H34FN7O2S
Molecular Weight527.67 g/mol
Exact Mass527.25
IUPAC NameN-[2-fluoro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc(F)c(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C26H34FN7O2S/c1-18-17-28-25(30-19-6-9-21(10-7-19)34-14-12-33(5)13-15-34)31-24(18)29-20-8-11-22(27)23(16-20)32-37(35,36)26(2,3)4/h6-11,16-17,32H,12-15H2,1-5H3,(H2,28,29,30,31)
InChIKeyGLAWLUJGNJXOHT-UHFFFAOYSA-N
XLogP4.70
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 54.70
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-[2-fluoro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[2-fluoro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide (CID 129046619) is N-[2-fluoro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[2-fluoro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[2-fluoro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide is Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc(F)c(NS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of N-[2-fluoro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide?
The InChIKey is GLAWLUJGNJXOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN7O2S/c1-18-17-28-25(30-19-6-9-21(10-7-19)34-14-12-33(5)13-15-34)31-24(18)29-20-8-11-22(27)23(16-20)32-37(35,36)26(2,3)4/h6-11,16-17,32H,12-15H2,1-5H3,(H2,28,29,30,31).
What are the key properties of N-[2-fluoro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide?
N-[2-fluoro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 527.67 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 129046619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).