4-N-[4-(buta-1,3-dien-2-ylamino)phenyl]-5-fluoro-2-N-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C90H83F8N21O11 — CID 159849694

About 4-N-[4-(buta-1,3-dien-2-ylamino)phenyl]-5-fluoro-2-N-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

4-N-[4-(buta-1,3-dien-2-ylamino)phenyl]-5-fluoro-2-N-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 159849694) has the molecular formula C90H83F8N21O11 and a molecular weight of 1786.77 g/mol. Its IUPAC name is 4-N-[4-(buta-1,3-dien-2-ylamino)phenyl]-5-fluoro-2-N-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 4-N-[4-(buta-1,3-dien-2-ylamino)phenyl]-5-fluoro-2-N-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 159849694
• Molecular Formula: C90H83F8N21O11
• Molecular Weight: 1786.77 g/mol
• Exact Mass: 1785.65
• IUPAC Name: 4-N-[4-(buta-1,3-dien-2-ylamino)phenyl]-5-fluoro-2-N-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=C)Nc1ccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2C#N)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCCO4)ncc2F)c1
• InChI: InChI=1S/C23H21F4N5O3.C23H23F2N5O2.C23H21FN6O3.C21H18FN5O3/c1-3-20(33)29-14-5-4-6-15(11-14)30-21-17(23(25,26)27)13-28-22(32-21)31-16-7-8-19(18(24)12-16)35-10-9-34-2;1-4-15(2)27-16-5-7-17(8-6-16)28-22-20(25)14-26-23(30-22)29-18-9-10-21(19(24)13-18)32-12-11-31-3;1-3-21(31)27-16-5-4-6-17(11-16)28-22-15(13-25)14-26-23(30-22)29-18-7-8-20(19(24)12-18)33-10-9-32-2;1-2-19(28)24-13-4-3-5-14(10-13)25-20-16(22)12-23-21(27-20)26-15-6-7-17-18(11-15)30-9-8-29-17/h3-8,11-13H,1,9-10H2,2H3,(H,29,33)(H2,28,30,31,32);4-10,13-14,27H,1-2,11-12H2,3H3,(H2,26,28,29,30);3-8,11-12,14H,1,9-10H2,2H3,(H,27,31)(H2,26,28,29,30);2-7,10-12H,1,8-9H2,(H,24,28)(H2,23,25,26,27)
• InChIKey: NPTROOBOGBDRPA-UHFFFAOYSA-N
• XLogP: 18.77
• TPSA: 396.32 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 37
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1786.77
LogP ≤ 5	18.77
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(buta-1,3-dien-2-ylamino)phenyl]-5-fluoro-2-N-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of 4-N-[4-(buta-1,3-dien-2-ylamino)phenyl]-5-fluoro-2-N-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 159849694) is 4-N-[4-(buta-1,3-dien-2-ylamino)phenyl]-5-fluoro-2-N-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for 4-N-[4-(buta-1,3-dien-2-ylamino)phenyl]-5-fluoro-2-N-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for 4-N-[4-(buta-1,3-dien-2-ylamino)phenyl]-5-fluoro-2-N-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=C)Nc1ccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2C#N)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCCO4)ncc2F)c1.

What is the InChIKey of 4-N-[4-(buta-1,3-dien-2-ylamino)phenyl]-5-fluoro-2-N-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is NPTROOBOGBDRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O3.C23H23F2N5O2.C23H21FN6O3.C21H18FN5O3/c1-3-20(33)29-14-5-4-6-15(11-14)30-21-17(23(25,26)27)13-28-22(32-21)31-16-7-8-19(18(24)12-16)35-10-9-34-2;1-4-15(2)27-16-5-7-17(8-6-16)28-22-20(25)14-26-23(30-22)29-18-9-10-21(19(24)13-18)32-12-11-31-3;1-3-21(31)27-16-5-4-6-17(11-16)28-22-15(13-25)14-26-23(30-22)29-18-7-8-20(19(24)12-18)33-10-9-32-2;1-2-19(28)24-13-4-3-5-14(10-13)25-20-16(22)12-23-21(27-20)26-15-6-7-17-18(11-15)30-9-8-29-17/h3-8,11-13H,1,9-10H2,2H3,(H,29,33)(H2,28,30,31,32);4-10,13-14,27H,1-2,11-12H2,3H3,(H2,26,28,29,30);3-8,11-12,14H,1,9-10H2,2H3,(H,27,31)(H2,26,28,29,30);2-7,10-12H,1,8-9H2,(H,24,28)(H2,23,25,26,27).

What are the key properties of 4-N-[4-(buta-1,3-dien-2-ylamino)phenyl]-5-fluoro-2-N-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

4-N-[4-(buta-1,3-dien-2-ylamino)phenyl]-5-fluoro-2-N-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1786.77 g/mol, XLogP of 18.77, 37 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-(buta-1,3-dien-2-ylamino)phenyl]-5-fluoro-2-N-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine;N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 159849694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).