[3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate

C29H31FN6O5 — CID 153406345

About [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate

[3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate (PubChem CID 153406345) has the molecular formula C29H31FN6O5 and a molecular weight of 562.60 g/mol. Its IUPAC name is [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate.

Molecular Properties

• Compound Name: [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate
• PubChem CID: 153406345
• Molecular Formula: C29H31FN6O5
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.23
• IUPAC Name: [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate
• SMILES: C=C(OC(=O)F)C(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN(C)C)c3)ncc2C2=CCOCC2)c1
• InChI: InChI=1S/C29H31FN6O5/c1-19(41-28(30)38)27(37)33-22-7-4-6-21(16-22)32-26-25(20-10-13-39-14-11-20)18-31-29(35-26)34-23-8-5-9-24(17-23)40-15-12-36(2)3/h4-10,16-18H,1,11-15H2,2-3H3,(H,33,37)(H2,31,32,34,35)
• InChIKey: NDVIVOPGMXRPLJ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 126.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.60
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate?

The IUPAC name of [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate (CID 153406345) is [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate.

What is the SMILES notation for [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate?

The canonical SMILES for [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate is C=C(OC(=O)F)C(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN(C)C)c3)ncc2C2=CCOCC2)c1.

What is the InChIKey of [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate?

The InChIKey is NDVIVOPGMXRPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O5/c1-19(41-28(30)38)27(37)33-22-7-4-6-21(16-22)32-26-25(20-10-13-39-14-11-20)18-31-29(35-26)34-23-8-5-9-24(17-23)40-15-12-36(2)3/h4-10,16-18H,1,11-15H2,2-3H3,(H,33,37)(H2,31,32,34,35).

What are the key properties of [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate?

[3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate has a molecular weight of 562.60 g/mol, XLogP of 5.27, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] carbonofluoridate is sourced from PubChem (CID 153406345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).