tert-butyl N-[3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide

C112H113F7N26O14 — CID 159642432

About tert-butyl N-[3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide

tert-butyl N-[3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide (PubChem CID 159642432) has the molecular formula C112H113F7N26O14 and a molecular weight of 2180.29 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide
• PubChem CID: 159642432
• Molecular Formula: C112H113F7N26O14
• Molecular Weight: 2180.29 g/mol
• Exact Mass: 2178.88
• IUPAC Name: tert-butyl N-[3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide
• SMILES: C=C(C)C(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1.C=CC(=O)N1CCC[C@H](Nc2nc(Nc3ccc(OC)nc3)ncc2F)C1.C=CC(=O)N1CCC[C@H](Nc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCNC(=O)OC(C)(C)C)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OC)c3)ncc2C(=O)Nc2ccccc2)c1
• InChI: InChI=1S/C27H31FN6O4.C27H23N5O4.C21H16F4N4O2.C19H22FN5O2.C18H21FN6O2/c1-5-23(35)31-19-8-6-9-20(16-19)32-24-22(28)17-30-25(34-24)33-18-10-12-21(13-11-18)37-15-7-14-29-26(36)38-27(2,3)4;1-3-24(33)29-19-11-8-14-22(16-19)36-26-23(25(34)30-18-9-5-4-6-10-18)17-28-27(32-26)31-20-12-7-13-21(15-20)35-2;1-12(2)18(30)13-5-3-6-14(9-13)27-19-17(22)11-26-20(29-19)28-15-7-4-8-16(10-15)31-21(23,24)25;1-3-17(26)25-9-5-7-14(12-25)22-18-16(20)11-21-19(24-18)23-13-6-4-8-15(10-13)27-2;1-3-16(26)25-8-4-5-13(11-25)22-17-14(19)10-21-18(24-17)23-12-6-7-15(27-2)20-9-12/h5-6,8-13,16-17H,1,7,14-15H2,2-4H3,(H,29,36)(H,31,35)(H2,30,32,33,34);3-17H,1H2,2H3,(H,29,33)(H,30,34)(H,28,31,32);3-11H,1H2,2H3,(H2,26,27,28,29);3-4,6,8,10-11,14H,1,5,7,9,12H2,2H3,(H2,21,22,23,24);3,6-7,9-10,13H,1,4-5,8,11H2,2H3,(H2,21,22,23,24)/t;;;14-;13-/m...00/s1
• InChIKey: MQNIEMJHJXDDNG-NYLPSKCUSA-N
• XLogP: 21.99
• TPSA: 488.76 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 34
• Rotatable Bonds: 39
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2180.29
LogP ≤ 5	21.99
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	34

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 tert-butyl N-[3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide?

The IUPAC name of tert-butyl N-[3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide (CID 159642432) is tert-butyl N-[3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide.

What is the SMILES notation for tert-butyl N-[3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide?

The canonical SMILES for tert-butyl N-[3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide is C=C(C)C(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1.C=CC(=O)N1CCC[C@H](Nc2nc(Nc3ccc(OC)nc3)ncc2F)C1.C=CC(=O)N1CCC[C@H](Nc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCNC(=O)OC(C)(C)C)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OC)c3)ncc2C(=O)Nc2ccccc2)c1.

What is the InChIKey of tert-butyl N-[3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide?

The InChIKey is MQNIEMJHJXDDNG-NYLPSKCUSA-N. The full InChI is InChI=1S/C27H31FN6O4.C27H23N5O4.C21H16F4N4O2.C19H22FN5O2.C18H21FN6O2/c1-5-23(35)31-19-8-6-9-20(16-19)32-24-22(28)17-30-25(34-24)33-18-10-12-21(13-11-18)37-15-7-14-29-26(36)38-27(2,3)4;1-3-24(33)29-19-11-8-14-22(16-19)36-26-23(25(34)30-18-9-5-4-6-10-18)17-28-27(32-26)31-20-12-7-13-21(15-20)35-2;1-12(2)18(30)13-5-3-6-14(9-13)27-19-17(22)11-26-20(29-19)28-15-7-4-8-16(10-15)31-21(23,24)25;1-3-17(26)25-9-5-7-14(12-25)22-18-16(20)11-21-19(24-18)23-13-6-4-8-15(10-13)27-2;1-3-16(26)25-8-4-5-13(11-25)22-17-14(19)10-21-18(24-17)23-12-6-7-15(27-2)20-9-12/h5-6,8-13,16-17H,1,7,14-15H2,2-4H3,(H,29,36)(H,31,35)(H2,30,32,33,34);3-17H,1H2,2H3,(H,29,33)(H,30,34)(H,28,31,32);3-11H,1H2,2H3,(H2,26,27,28,29);3-4,6,8,10-11,14H,1,5,7,9,12H2,2H3,(H2,21,22,23,24);3,6-7,9-10,13H,1,4-5,8,11H2,2H3,(H2,21,22,23,24)/t;;;14-;13-/m...00/s1.

What are the key properties of tert-butyl N-[3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide?

tert-butyl N-[3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide has a molecular weight of 2180.29 g/mol, XLogP of 21.99, 39 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide is sourced from PubChem (CID 159642432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).