N-[4,5-dichloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C27H32Cl3FN8O2S — CID 165395140

About N-[4,5-dichloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[4,5-dichloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 165395140) has the molecular formula C27H32Cl3FN8O2S and a molecular weight of 658.03 g/mol. Its IUPAC name is N-[4,5-dichloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4,5-dichloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
• PubChem CID: 165395140
• Molecular Formula: C27H32Cl3FN8O2S
• Molecular Weight: 658.03 g/mol
• Exact Mass: 656.14
• IUPAC Name: N-[4,5-dichloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
• SMILES: CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(Nc5cc(Cl)c(Cl)cc5NS(C)(=O)=O)n4)cc3F)CC2)CC1
• InChI: InChI=1S/C27H32Cl3FN8O2S/c1-37-9-11-38(12-10-37)18-5-7-39(8-6-18)25-4-3-17(13-22(25)31)33-27-32-16-21(30)26(35-27)34-23-14-19(28)20(29)15-24(23)36-42(2,40)41/h3-4,13-16,18,36H,5-12H2,1-2H3,(H2,32,33,34,35)
• InChIKey: HVSWZBUPECSWIN-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 105.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.03
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[4,5-dichloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

The IUPAC name of N-[4,5-dichloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 165395140) is N-[4,5-dichloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4,5-dichloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

The canonical SMILES for N-[4,5-dichloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(Nc5cc(Cl)c(Cl)cc5NS(C)(=O)=O)n4)cc3F)CC2)CC1.

What is the InChIKey of N-[4,5-dichloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

The InChIKey is HVSWZBUPECSWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl3FN8O2S/c1-37-9-11-38(12-10-37)18-5-7-39(8-6-18)25-4-3-17(13-22(25)31)33-27-32-16-21(30)26(35-27)34-23-14-19(28)20(29)15-24(23)36-42(2,40)41/h3-4,13-16,18,36H,5-12H2,1-2H3,(H2,32,33,34,35).

What are the key properties of N-[4,5-dichloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?

N-[4,5-dichloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 658.03 g/mol, XLogP of 5.65, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,5-dichloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 165395140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).