N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide

C33H32FN9O2 — CID 167247989

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

N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 167247989) has the molecular formula C33H32FN9O2 and a molecular weight of 605.68 g/mol. Its IUPAC name is N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide
• PubChem CID: 167247989
• Molecular Formula: C33H32FN9O2
• Molecular Weight: 605.68 g/mol
• Exact Mass: 605.27
• IUPAC Name: N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2nc(Nc3cnn(C4CCN(C)CC4)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)c1
• InChI: InChI=1S/C33H32FN9O2/c1-4-30(44)39-24-7-5-6-23(16-24)31-27(22-8-9-29(28(34)17-22)45-33-35-13-10-21(2)38-33)19-36-32(41-31)40-25-18-37-43(20-25)26-11-14-42(3)15-12-26/h4-10,13,16-20,26H,1,11-12,14-15H2,2-3H3,(H,39,44)(H,36,40,41)
• InChIKey: AUIMJMZHBPZXSW-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 122.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.68
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide (CID 167247989) is N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(Nc3cnn(C4CCN(C)CC4)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)c1.

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

The InChIKey is AUIMJMZHBPZXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN9O2/c1-4-30(44)39-24-7-5-6-23(16-24)31-27(22-8-9-29(28(34)17-22)45-33-35-13-10-21(2)38-33)19-36-32(41-31)40-25-18-37-43(20-25)26-11-14-42(3)15-12-26/h4-10,13,16-20,26H,1,11-12,14-15H2,2-3H3,(H,39,44)(H,36,40,41).

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

N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 605.68 g/mol, XLogP of 6.17, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 167247989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).