N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C85H81F4N23O9 — CID 157416524

About N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 157416524) has the molecular formula C85H81F4N23O9 and a molecular weight of 1644.73 g/mol. Its IUPAC name is N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 157416524
• Molecular Formula: C85H81F4N23O9
• Molecular Weight: 1644.73 g/mol
• Exact Mass: 1643.65
• IUPAC Name: N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)N1CCc2ccc(Nc3nc(Nc4ccc(OC)nc4)ncc3F)cc21.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC(C)C)nc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)NCCO4)ncc2F)c1
• InChI: InChI=1S/C22H22FN5O3.2C21H19FN6O2.C21H21FN6O2/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2;1-3-19(29)28-9-8-13-4-5-14(10-17(13)28)25-20-16(22)12-24-21(27-20)26-15-6-7-18(30-2)23-11-15;1-2-19(29)25-13-4-3-5-14(10-13)26-20-16(22)12-24-21(28-20)27-15-6-7-18-17(11-15)23-8-9-30-18;1-4-18(29)25-14-6-5-7-15(10-14)26-20-17(22)12-24-21(28-20)27-16-8-9-19(23-11-16)30-13(2)3/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28);3-7,10-12H,1,8-9H2,2H3,(H2,24,25,26,27);2-7,10-12,23H,1,8-9H2,(H,25,29)(H2,24,26,27,28);4-13H,1H2,2-3H3,(H,25,29)(H2,24,26,27,28)
• InChIKey: BOXIMZBRLIEAJX-UHFFFAOYSA-N
• XLogP: 16.28
• TPSA: 390.93 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 30
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1644.73
LogP ≤ 5	16.28
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 157416524) is N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)N1CCc2ccc(Nc3nc(Nc4ccc(OC)nc4)ncc3F)cc21.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC(C)C)nc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)NCCO4)ncc2F)c1.

What is the InChIKey of N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is BOXIMZBRLIEAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3.2C21H19FN6O2.C21H21FN6O2/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2;1-3-19(29)28-9-8-13-4-5-14(10-17(13)28)25-20-16(22)12-24-21(27-20)26-15-6-7-18(30-2)23-11-15;1-2-19(29)25-13-4-3-5-14(10-13)26-20-16(22)12-24-21(28-20)27-15-6-7-18-17(11-15)23-8-9-30-18;1-4-18(29)25-14-6-5-7-15(10-14)26-20-17(22)12-24-21(28-20)27-16-8-9-19(23-11-16)30-13(2)3/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28);3-7,10-12H,1,8-9H2,2H3,(H2,24,25,26,27);2-7,10-12,23H,1,8-9H2,(H,25,29)(H2,24,26,27,28);4-13H,1H2,2-3H3,(H,25,29)(H2,24,26,27,28).

What are the key properties of N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1644.73 g/mol, XLogP of 16.28, 30 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 157416524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).