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

C27H35FN6O2S — CID 150886798

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

N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-4-pyridinyl]amino]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 150886798) has the molecular formula C27H35FN6O2S and a molecular weight of 526.68 g/mol. Its IUPAC name is N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-4-pyridinyl]amino]phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-4-pyridinyl]amino]phenyl]-2-methylpropane-2-sulfonamide
• PubChem CID: 150886798
• Molecular Formula: C27H35FN6O2S
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.25
• IUPAC Name: N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-4-pyridinyl]amino]phenyl]-2-methylpropane-2-sulfonamide
• SMILES: Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)cc1Nc1cccc(NS(=O)(=O)C(C)(C)C)c1
• InChI: InChI=1S/C27H35FN6O2S/c1-19-18-29-26(31-21-9-10-25(23(28)16-21)34-13-11-33(5)12-14-34)17-24(19)30-20-7-6-8-22(15-20)32-37(35,36)27(2,3)4/h6-10,15-18,32H,11-14H2,1-5H3,(H2,29,30,31)
• InChIKey: KXEKCWGBUYHFNE-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 89.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-4-pyridinyl]amino]phenyl]-2-methylpropane-2-sulfonamide?

The IUPAC name of N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-4-pyridinyl]amino]phenyl]-2-methylpropane-2-sulfonamide (CID 150886798) is N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-4-pyridinyl]amino]phenyl]-2-methylpropane-2-sulfonamide.

What is the SMILES notation for N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-4-pyridinyl]amino]phenyl]-2-methylpropane-2-sulfonamide?

The canonical SMILES for N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-4-pyridinyl]amino]phenyl]-2-methylpropane-2-sulfonamide is Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)cc1Nc1cccc(NS(=O)(=O)C(C)(C)C)c1.

What is the InChIKey of N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-4-pyridinyl]amino]phenyl]-2-methylpropane-2-sulfonamide?

The InChIKey is KXEKCWGBUYHFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O2S/c1-19-18-29-26(31-21-9-10-25(23(28)16-21)34-13-11-33(5)12-14-34)17-24(19)30-20-7-6-8-22(15-20)32-37(35,36)27(2,3)4/h6-10,15-18,32H,11-14H2,1-5H3,(H2,29,30,31).

What are the key properties of N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-4-pyridinyl]amino]phenyl]-2-methylpropane-2-sulfonamide?

N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-4-pyridinyl]amino]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 526.68 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-4-pyridinyl]amino]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 150886798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).