N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]prop-2-enamide

C29H25FN8O2 — CID 167247499

About N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]prop-2-enamide

N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]prop-2-enamide (PubChem CID 167247499) has the molecular formula C29H25FN8O2 and a molecular weight of 536.57 g/mol. Its IUPAC name is N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]prop-2-enamide
• PubChem CID: 167247499
• Molecular Formula: C29H25FN8O2
• Molecular Weight: 536.57 g/mol
• Exact Mass: 536.21
• IUPAC Name: N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2nc(Nc3cnn(C)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)c1C
• InChI: InChI=1S/C29H25FN8O2/c1-5-26(39)36-24-8-6-7-21(18(24)3)27-22(15-32-28(37-27)35-20-14-33-38(4)16-20)19-9-10-25(23(30)13-19)40-29-31-12-11-17(2)34-29/h5-16H,1H2,2-4H3,(H,36,39)(H,32,35,37)
• InChIKey: UFJATQGNKAWMAB-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 119.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.57
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]prop-2-enamide (CID 167247499) is N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(Nc3cnn(C)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)c1C.

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

The InChIKey is UFJATQGNKAWMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN8O2/c1-5-26(39)36-24-8-6-7-21(18(24)3)27-22(15-32-28(37-27)35-20-14-33-38(4)16-20)19-9-10-25(23(30)13-19)40-29-31-12-11-17(2)34-29/h5-16H,1H2,2-4H3,(H,36,39)(H,32,35,37).

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

N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]prop-2-enamide has a molecular weight of 536.57 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 167247499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).