N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C99H108F4N24O11S — CID 159327467

About N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 159327467) has the molecular formula C99H108F4N24O11S and a molecular weight of 1918.17 g/mol. Its IUPAC name is N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 159327467
• Molecular Formula: C99H108F4N24O11S
• Molecular Weight: 1918.17 g/mol
• Exact Mass: 1916.83
• IUPAC Name: N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCS(C)(=O)=O)nc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(N4CCN(CCO)CC4)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC4CCN(C)CC4)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OCC4CCCN(C)C4)c3)ncc2F)c1
• InChI: InChI=1S/C26H29FN6O2.C26H28FN5O3.C25H28FN7O2.C22H23FN6O4S/c1-3-24(34)29-19-6-4-7-20(14-19)30-25-23(27)16-28-26(32-25)31-21-8-5-9-22(15-21)35-17-18-10-12-33(2)13-11-18;1-3-24(33)29-19-8-5-11-22(14-19)35-25-23(27)15-28-26(31-25)30-20-9-4-10-21(13-20)34-17-18-7-6-12-32(2)16-18;1-2-23(35)28-18-5-3-6-19(15-18)29-24-22(26)17-27-25(31-24)30-20-7-4-8-21(16-20)33-11-9-32(10-12-33)13-14-34;1-3-19(30)26-15-6-4-7-16(12-15)27-21-18(23)14-25-22(29-21)28-17-8-9-20(24-13-17)33-10-5-11-34(2,31)32/h3-9,14-16,18H,1,10-13,17H2,2H3,(H,29,34)(H2,28,30,31,32);3-5,8-11,13-15,18H,1,6-7,12,16-17H2,2H3,(H,29,33)(H,28,30,31);2-8,15-17,34H,1,9-14H2,(H,28,35)(H2,27,29,30,31);3-4,6-9,12-14H,1,5,10-11H2,2H3,(H,26,30)(H2,25,27,28,29)
• InChIKey: LENVQHDXKFEQES-UHFFFAOYSA-N
• XLogP: 16.72
• TPSA: 420.87 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 38
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1918.17
LogP ≤ 5	16.72
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

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-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 159327467) is N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCS(C)(=O)=O)nc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(N4CCN(CCO)CC4)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC4CCN(C)CC4)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OCC4CCCN(C)C4)c3)ncc2F)c1.

What is the InChIKey of N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is LENVQHDXKFEQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2.C26H28FN5O3.C25H28FN7O2.C22H23FN6O4S/c1-3-24(34)29-19-6-4-7-20(14-19)30-25-23(27)16-28-26(32-25)31-21-8-5-9-22(15-21)35-17-18-10-12-33(2)13-11-18;1-3-24(33)29-19-8-5-11-22(14-19)35-25-23(27)15-28-26(31-25)30-20-9-4-10-21(13-20)34-17-18-7-6-12-32(2)16-18;1-2-23(35)28-18-5-3-6-19(15-18)29-24-22(26)17-27-25(31-24)30-20-7-4-8-21(16-20)33-11-9-32(10-12-33)13-14-34;1-3-19(30)26-15-6-4-7-16(12-15)27-21-18(23)14-25-22(29-21)28-17-8-9-20(24-13-17)33-10-5-11-34(2,31)32/h3-9,14-16,18H,1,10-13,17H2,2H3,(H,29,34)(H2,28,30,31,32);3-5,8-11,13-15,18H,1,6-7,12,16-17H2,2H3,(H,29,33)(H,28,30,31);2-8,15-17,34H,1,9-14H2,(H,28,35)(H2,27,29,30,31);3-4,6-9,12-14H,1,5,10-11H2,2H3,(H,26,30)(H2,25,27,28,29).

What are the key properties of N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1918.17 g/mol, XLogP of 16.72, 38 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[(1-methylpiperidin-3-yl)methoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 159327467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).