N-[3-bromo-5-[[5-(3-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C24H21BrFN7O2 — CID 163281480

About N-[3-bromo-5-[[5-(3-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-bromo-5-[[5-(3-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 163281480) has the molecular formula C24H21BrFN7O2 and a molecular weight of 538.38 g/mol. Its IUPAC name is N-[3-bromo-5-[[5-(3-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-bromo-5-[[5-(3-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 163281480
• Molecular Formula: C24H21BrFN7O2
• Molecular Weight: 538.38 g/mol
• Exact Mass: 537.09
• IUPAC Name: N-[3-bromo-5-[[5-(3-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Br)cc(Nc2nc(Nc3cnn(C)c3)ncc2-c2ccc(OC)c(F)c2)c1
• InChI: InChI=1S/C24H21BrFN7O2/c1-4-22(34)29-16-8-15(25)9-17(10-16)30-23-19(14-5-6-21(35-3)20(26)7-14)12-27-24(32-23)31-18-11-28-33(2)13-18/h4-13H,1H2,2-3H3,(H,29,34)(H2,27,30,31,32)
• InChIKey: ALTSWRBBFLAULW-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 105.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.38
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-5-[[5-(3-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-bromo-5-[[5-(3-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 163281480) is N-[3-bromo-5-[[5-(3-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-bromo-5-[[5-(3-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-bromo-5-[[5-(3-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Br)cc(Nc2nc(Nc3cnn(C)c3)ncc2-c2ccc(OC)c(F)c2)c1.

What is the InChIKey of N-[3-bromo-5-[[5-(3-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is ALTSWRBBFLAULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrFN7O2/c1-4-22(34)29-16-8-15(25)9-17(10-16)30-23-19(14-5-6-21(35-3)20(26)7-14)12-27-24(32-23)31-18-11-28-33(2)13-18/h4-13H,1H2,2-3H3,(H,29,34)(H2,27,30,31,32).

What are the key properties of N-[3-bromo-5-[[5-(3-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[3-bromo-5-[[5-(3-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 538.38 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-bromo-5-[[5-(3-fluoro-4-methoxyphenyl)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 163281480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).