N-[2-[[5-bromo-2-[4-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylcyclopropanesulfonamide

C35H44BrFN10O3S — CID 168838474

About N-[2-[[5-bromo-2-[4-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylcyclopropanesulfonamide

N-[2-[[5-bromo-2-[4-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylcyclopropanesulfonamide (PubChem CID 168838474) has the molecular formula C35H44BrFN10O3S and a molecular weight of 783.77 g/mol. Its IUPAC name is N-[2-[[5-bromo-2-[4-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylcyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[5-bromo-2-[4-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylcyclopropanesulfonamide
• PubChem CID: 168838474
• Molecular Formula: C35H44BrFN10O3S
• Molecular Weight: 783.77 g/mol
• Exact Mass: 782.25
• IUPAC Name: N-[2-[[5-bromo-2-[4-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylcyclopropanesulfonamide
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)C(F)C2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccccc2N(C)S(=O)(=O)C2CC2)n1
• InChI: InChI=1S/C35H44BrFN10O3S/c1-43-13-15-46(16-14-43)30-11-12-47(22-27(30)37)32-18-33(50-4)29(17-25(32)23-19-39-44(2)21-23)41-35-38-20-26(36)34(42-35)40-28-7-5-6-8-31(28)45(3)51(48,49)24-9-10-24/h5-8,17-21,24,27,30H,9-16,22H2,1-4H3,(H2,38,40,41,42)
• InChIKey: ZQYJYEDYCHVVTG-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 123.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.77
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-bromo-2-[4-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylcyclopropanesulfonamide?

The IUPAC name of N-[2-[[5-bromo-2-[4-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylcyclopropanesulfonamide (CID 168838474) is N-[2-[[5-bromo-2-[4-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylcyclopropanesulfonamide.

What is the SMILES notation for N-[2-[[5-bromo-2-[4-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylcyclopropanesulfonamide?

The canonical SMILES for N-[2-[[5-bromo-2-[4-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylcyclopropanesulfonamide is COc1cc(N2CCC(N3CCN(C)CC3)C(F)C2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccccc2N(C)S(=O)(=O)C2CC2)n1.

What is the InChIKey of N-[2-[[5-bromo-2-[4-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylcyclopropanesulfonamide?

The InChIKey is ZQYJYEDYCHVVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44BrFN10O3S/c1-43-13-15-46(16-14-43)30-11-12-47(22-27(30)37)32-18-33(50-4)29(17-25(32)23-19-39-44(2)21-23)41-35-38-20-26(36)34(42-35)40-28-7-5-6-8-31(28)45(3)51(48,49)24-9-10-24/h5-8,17-21,24,27,30H,9-16,22H2,1-4H3,(H2,38,40,41,42).

What are the key properties of N-[2-[[5-bromo-2-[4-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylcyclopropanesulfonamide?

N-[2-[[5-bromo-2-[4-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylcyclopropanesulfonamide has a molecular weight of 783.77 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-bromo-2-[4-[3-fluoro-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylcyclopropanesulfonamide is sourced from PubChem (CID 168838474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).