1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide

C79H77F3N20O12 — CID 159221689

About 1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide

1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide (PubChem CID 159221689) has the molecular formula C79H77F3N20O12 and a molecular weight of 1555.61 g/mol. Its IUPAC name is 1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide
• PubChem CID: 159221689
• Molecular Formula: C79H77F3N20O12
• Molecular Weight: 1555.61 g/mol
• Exact Mass: 1554.60
• IUPAC Name: 1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide
• SMILES: C=CC(=O)N1CCCC(Oc2nc(Nc3ccc(OC)nc3)ncc2F)C1.C=CC(=O)N1CCCC(Oc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OC)c3)ncc2C(N)=O)c1
• InChI: InChI=1S/C21H17FN6O2.C21H19N5O4.C19H21FN4O3.C18H20FN5O3/c1-2-18(29)24-13-4-3-5-14(10-13)25-20-16(22)11-23-21(28-20)26-15-6-7-17-12(8-15)9-19(30)27-17;1-3-18(27)24-13-6-5-9-16(11-13)30-20-17(19(22)28)12-23-21(26-20)25-14-7-4-8-15(10-14)29-2;1-3-17(25)24-9-5-8-15(12-24)27-18-16(20)11-21-19(23-18)22-13-6-4-7-14(10-13)26-2;1-3-16(25)24-8-4-5-13(11-24)27-17-14(19)10-21-18(23-17)22-12-6-7-15(26-2)20-9-12/h2-8,10-11H,1,9H2,(H,24,29)(H,27,30)(H2,23,25,26,28);3-12H,1H2,2H3,(H2,22,28)(H,24,27)(H,23,25,26);3-4,6-7,10-11,15H,1,5,8-9,12H2,2H3,(H,21,22,23);3,6-7,9-10,13H,1,4-5,8,11H2,2H3,(H,21,22,23)
• InChIKey: KRTSFFRHYWGIGO-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 402.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1555.61
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide?

The IUPAC name of 1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide (CID 159221689) is 1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide.

What is the SMILES notation for 1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide?

The canonical SMILES for 1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide is C=CC(=O)N1CCCC(Oc2nc(Nc3ccc(OC)nc3)ncc2F)C1.C=CC(=O)N1CCCC(Oc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OC)c3)ncc2C(N)=O)c1.

What is the InChIKey of 1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide?

The InChIKey is KRTSFFRHYWGIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O2.C21H19N5O4.C19H21FN4O3.C18H20FN5O3/c1-2-18(29)24-13-4-3-5-14(10-13)25-20-16(22)11-23-21(28-20)26-15-6-7-17-12(8-15)9-19(30)27-17;1-3-18(27)24-13-6-5-9-16(11-13)30-20-17(19(22)28)12-23-21(26-20)25-14-7-4-8-15(10-14)29-2;1-3-17(25)24-9-5-8-15(12-24)27-18-16(20)11-21-19(23-18)22-13-6-4-7-14(10-13)26-2;1-3-16(25)24-8-4-5-13(11-24)27-17-14(19)10-21-18(23-17)22-12-6-7-15(26-2)20-9-12/h2-8,10-11H,1,9H2,(H,24,29)(H,27,30)(H2,23,25,26,28);3-12H,1H2,2H3,(H2,22,28)(H,24,27)(H,23,25,26);3-4,6-7,10-11,15H,1,5,8-9,12H2,2H3,(H,21,22,23);3,6-7,9-10,13H,1,4-5,8,11H2,2H3,(H,21,22,23).

What are the key properties of 1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide?

1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide has a molecular weight of 1555.61 g/mol, XLogP of 12.21, 26 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide is sourced from PubChem (CID 159221689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).