N-[3-[[5-[2-(difluoromethoxy)-6-[3-[[5-[6-(difluoromethoxy)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino]-4-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide

C46H36F6N16O4 — CID 163280319

About N-[3-[[5-[2-(difluoromethoxy)-6-[3-[[5-[6-(difluoromethoxy)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino]-4-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide

N-[3-[[5-[2-(difluoromethoxy)-6-[3-[[5-[6-(difluoromethoxy)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino]-4-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide (PubChem CID 163280319) has the molecular formula C46H36F6N16O4 and a molecular weight of 990.89 g/mol. Its IUPAC name is N-[3-[[5-[2-(difluoromethoxy)-6-[3-[[5-[6-(difluoromethoxy)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino]-4-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[5-[2-(difluoromethoxy)-6-[3-[[5-[6-(difluoromethoxy)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino]-4-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
• PubChem CID: 163280319
• Molecular Formula: C46H36F6N16O4
• Molecular Weight: 990.89 g/mol
• Exact Mass: 990.30
• IUPAC Name: N-[3-[[5-[2-(difluoromethoxy)-6-[3-[[5-[6-(difluoromethoxy)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino]-4-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(C)c3)ncc2-c2cc(OC(F)F)nc(N(C(=O)C=C)c3ccc(F)c(Nc4nc(Nc5cnn(C)c5)ncc4-c4ccc(OC(F)F)nc4)c3)c2)c1
• InChI: InChI=1S/C46H36F6N16O4/c1-5-37(69)58-26-8-10-32(47)34(15-26)61-42-31(21-55-46(65-42)60-28-19-57-67(4)23-28)25-13-36(63-39(14-25)72-44(51)52)68(40(70)6-2)29-9-11-33(48)35(16-29)62-41-30(24-7-12-38(53-17-24)71-43(49)50)20-54-45(64-41)59-27-18-56-66(3)22-27/h5-23,43-44H,1-2H2,3-4H3,(H,58,69)(H2,54,59,62,64)(H2,55,60,61,65)
• InChIKey: CGZAZPZKDBPCFS-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 228.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.89
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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-[2-(difluoromethoxy)-6-[3-[[5-[6-(difluoromethoxy)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino]-4-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?

The IUPAC name of N-[3-[[5-[2-(difluoromethoxy)-6-[3-[[5-[6-(difluoromethoxy)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino]-4-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide (CID 163280319) is N-[3-[[5-[2-(difluoromethoxy)-6-[3-[[5-[6-(difluoromethoxy)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino]-4-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[5-[2-(difluoromethoxy)-6-[3-[[5-[6-(difluoromethoxy)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino]-4-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[5-[2-(difluoromethoxy)-6-[3-[[5-[6-(difluoromethoxy)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino]-4-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(C)c3)ncc2-c2cc(OC(F)F)nc(N(C(=O)C=C)c3ccc(F)c(Nc4nc(Nc5cnn(C)c5)ncc4-c4ccc(OC(F)F)nc4)c3)c2)c1.

What is the InChIKey of N-[3-[[5-[2-(difluoromethoxy)-6-[3-[[5-[6-(difluoromethoxy)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino]-4-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?

The InChIKey is CGZAZPZKDBPCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36F6N16O4/c1-5-37(69)58-26-8-10-32(47)34(15-26)61-42-31(21-55-46(65-42)60-28-19-57-67(4)23-28)25-13-36(63-39(14-25)72-44(51)52)68(40(70)6-2)29-9-11-33(48)35(16-29)62-41-30(24-7-12-38(53-17-24)71-43(49)50)20-54-45(64-41)59-27-18-56-66(3)22-27/h5-23,43-44H,1-2H2,3-4H3,(H,58,69)(H2,54,59,62,64)(H2,55,60,61,65).

What are the key properties of N-[3-[[5-[2-(difluoromethoxy)-6-[3-[[5-[6-(difluoromethoxy)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino]-4-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?

N-[3-[[5-[2-(difluoromethoxy)-6-[3-[[5-[6-(difluoromethoxy)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino]-4-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide has a molecular weight of 990.89 g/mol, XLogP of 9.29, 19 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-[2-(difluoromethoxy)-6-[3-[[5-[6-(difluoromethoxy)-3-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluoro-N-prop-2-enoylanilino]-4-pyridinyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 163280319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).