4-N-(3-aminophenyl)-5-fluoro-2-N-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrimidine-2,4-diamine;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride

C48H51ClF4N10O8 — CID 159427069

About 4-N-(3-aminophenyl)-5-fluoro-2-N-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrimidine-2,4-diamine;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride

4-N-(3-aminophenyl)-5-fluoro-2-N-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrimidine-2,4-diamine;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride (PubChem CID 159427069) has the molecular formula C48H51ClF4N10O8 and a molecular weight of 1007.44 g/mol. Its IUPAC name is 4-N-(3-aminophenyl)-5-fluoro-2-N-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrimidine-2,4-diamine;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 4-N-(3-aminophenyl)-5-fluoro-2-N-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrimidine-2,4-diamine;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride
• PubChem CID: 159427069
• Molecular Formula: C48H51ClF4N10O8
• Molecular Weight: 1007.44 g/mol
• Exact Mass: 1006.35
• IUPAC Name: 4-N-(3-aminophenyl)-5-fluoro-2-N-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrimidine-2,4-diamine;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOCCOC)c(F)c3)ncc2F)c1.COCCOCCOc1ccc(Nc2ncc(F)c(Nc3cccc(N)c3)n2)cc1F
• InChI: InChI=1S/C24H25F2N5O4.C21H23F2N5O3.C3H3ClO/c1-3-22(32)28-16-5-4-6-17(13-16)29-23-20(26)15-27-24(31-23)30-18-7-8-21(19(25)14-18)35-12-11-34-10-9-33-2;1-29-7-8-30-9-10-31-19-6-5-16(12-17(19)22)27-21-25-13-18(23)20(28-21)26-15-4-2-3-14(24)11-15;1-2-3(4)5/h3-8,13-15H,1,9-12H2,2H3,(H,28,32)(H2,27,29,30,31);2-6,11-13H,7-10,24H2,1H3,(H2,25,26,27,28);2H,1H2
• InChIKey: LQMQCBNWLXZKDQ-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 227.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1007.44
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-aminophenyl)-5-fluoro-2-N-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrimidine-2,4-diamine;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride?

The IUPAC name of 4-N-(3-aminophenyl)-5-fluoro-2-N-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrimidine-2,4-diamine;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride (CID 159427069) is 4-N-(3-aminophenyl)-5-fluoro-2-N-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrimidine-2,4-diamine;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride.

What is the SMILES notation for 4-N-(3-aminophenyl)-5-fluoro-2-N-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrimidine-2,4-diamine;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride?

The canonical SMILES for 4-N-(3-aminophenyl)-5-fluoro-2-N-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrimidine-2,4-diamine;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOCCOC)c(F)c3)ncc2F)c1.COCCOCCOc1ccc(Nc2ncc(F)c(Nc3cccc(N)c3)n2)cc1F.

What is the InChIKey of 4-N-(3-aminophenyl)-5-fluoro-2-N-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrimidine-2,4-diamine;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride?

The InChIKey is LQMQCBNWLXZKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O4.C21H23F2N5O3.C3H3ClO/c1-3-22(32)28-16-5-4-6-17(13-16)29-23-20(26)15-27-24(31-23)30-18-7-8-21(19(25)14-18)35-12-11-34-10-9-33-2;1-29-7-8-30-9-10-31-19-6-5-16(12-17(19)22)27-21-25-13-18(23)20(28-21)26-15-4-2-3-14(24)11-15;1-2-3(4)5/h3-8,13-15H,1,9-12H2,2H3,(H,28,32)(H2,27,29,30,31);2-6,11-13H,7-10,24H2,1H3,(H2,25,26,27,28);2H,1H2.

What are the key properties of 4-N-(3-aminophenyl)-5-fluoro-2-N-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrimidine-2,4-diamine;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride?

4-N-(3-aminophenyl)-5-fluoro-2-N-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrimidine-2,4-diamine;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride has a molecular weight of 1007.44 g/mol, XLogP of 9.21, 25 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3-aminophenyl)-5-fluoro-2-N-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrimidine-2,4-diamine;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride is sourced from PubChem (CID 159427069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).