N-[3-[[2-[4-chloro-3-(3-hydroxy-2,2-dimethylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(1-hydroxypropan-2-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C113H112Cl2F5N25O16 — CID 161308624

About N-[3-[[2-[4-chloro-3-(3-hydroxy-2,2-dimethylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(1-hydroxypropan-2-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[4-chloro-3-(3-hydroxy-2,2-dimethylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(1-hydroxypropan-2-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 161308624) has the molecular formula C113H112Cl2F5N25O16 and a molecular weight of 2242.19 g/mol. Its IUPAC name is N-[3-[[2-[4-chloro-3-(3-hydroxy-2,2-dimethylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(1-hydroxypropan-2-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[4-chloro-3-(3-hydroxy-2,2-dimethylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(1-hydroxypropan-2-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 161308624
• Molecular Formula: C113H112Cl2F5N25O16
• Molecular Weight: 2242.19 g/mol
• Exact Mass: 2239.80
• IUPAC Name: N-[3-[[2-[4-chloro-3-(3-hydroxy-2,2-dimethylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(1-hydroxypropan-2-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(CC(C)(C)CO)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OC(C)CO)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(O)CO)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC(O)CO)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2ncc(F)c(Nc3ccc(O[C@H]4CCOC4)cc3)n2)c1
• InChI: InChI=1S/C24H25ClFN5O2.C23H22FN5O3.C22H21ClFN5O3.2C22H22FN5O4/c1-4-21(33)28-16-6-5-7-17(11-16)29-22-20(26)13-27-23(31-22)30-18-8-9-19(25)15(10-18)12-24(2,3)14-32;1-2-21(30)26-16-4-3-5-17(12-16)28-23-25-13-20(24)22(29-23)27-15-6-8-18(9-7-15)32-19-10-11-31-14-19;1-3-20(31)26-14-5-4-6-15(9-14)27-21-18(24)11-25-22(29-21)28-16-7-8-17(23)19(10-16)32-13(2)12-30;1-2-20(31)25-14-5-3-6-15(9-14)26-21-19(23)11-24-22(28-21)27-16-7-4-8-18(10-16)32-13-17(30)12-29;1-2-20(31)25-15-4-3-5-16(10-15)26-21-19(23)11-24-22(28-21)27-14-6-8-18(9-7-14)32-13-17(30)12-29/h4-11,13,32H,1,12,14H2,2-3H3,(H,28,33)(H2,27,29,30,31);2-9,12-13,19H,1,10-11,14H2,(H,26,30)(H2,25,27,28,29);3-11,13,30H,1,12H2,2H3,(H,26,31)(H2,25,27,28,29);2*2-11,17,29-30H,1,12-13H2,(H,25,31)(H2,24,26,27,28)/t;19-;;;/m.0.../s1
• InChIKey: VIPAUVRRQCLIMZ-YPVOPAHYSA-N
• XLogP: 20.40
• TPSA: 562.23 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 36
• Rotatable Bonds: 46
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2242.19
LogP ≤ 5	20.40
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-chloro-3-(3-hydroxy-2,2-dimethylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(1-hydroxypropan-2-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[4-chloro-3-(3-hydroxy-2,2-dimethylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(1-hydroxypropan-2-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 161308624) is N-[3-[[2-[4-chloro-3-(3-hydroxy-2,2-dimethylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(1-hydroxypropan-2-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[4-chloro-3-(3-hydroxy-2,2-dimethylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(1-hydroxypropan-2-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[4-chloro-3-(3-hydroxy-2,2-dimethylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(1-hydroxypropan-2-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(CC(C)(C)CO)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OC(C)CO)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(O)CO)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC(O)CO)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2ncc(F)c(Nc3ccc(O[C@H]4CCOC4)cc3)n2)c1.

What is the InChIKey of N-[3-[[2-[4-chloro-3-(3-hydroxy-2,2-dimethylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(1-hydroxypropan-2-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is VIPAUVRRQCLIMZ-YPVOPAHYSA-N. The full InChI is InChI=1S/C24H25ClFN5O2.C23H22FN5O3.C22H21ClFN5O3.2C22H22FN5O4/c1-4-21(33)28-16-6-5-7-17(11-16)29-22-20(26)13-27-23(31-22)30-18-8-9-19(25)15(10-18)12-24(2,3)14-32;1-2-21(30)26-16-4-3-5-17(12-16)28-23-25-13-20(24)22(29-23)27-15-6-8-18(9-7-15)32-19-10-11-31-14-19;1-3-20(31)26-14-5-4-6-15(9-14)27-21-18(24)11-25-22(29-21)28-16-7-8-17(23)19(10-16)32-13(2)12-30;1-2-20(31)25-14-5-3-6-15(9-14)26-21-19(23)11-24-22(28-21)27-16-7-4-8-18(10-16)32-13-17(30)12-29;1-2-20(31)25-15-4-3-5-16(10-15)26-21-19(23)11-24-22(28-21)27-14-6-8-18(9-7-14)32-13-17(30)12-29/h4-11,13,32H,1,12,14H2,2-3H3,(H,28,33)(H2,27,29,30,31);2-9,12-13,19H,1,10-11,14H2,(H,26,30)(H2,25,27,28,29);3-11,13,30H,1,12H2,2H3,(H,26,31)(H2,25,27,28,29);2*2-11,17,29-30H,1,12-13H2,(H,25,31)(H2,24,26,27,28)/t;19-;;;/m.0.../s1.

What are the key properties of N-[3-[[2-[4-chloro-3-(3-hydroxy-2,2-dimethylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(1-hydroxypropan-2-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[3-[[2-[4-chloro-3-(3-hydroxy-2,2-dimethylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(1-hydroxypropan-2-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2242.19 g/mol, XLogP of 20.40, 46 rotatable bonds, 21 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[4-chloro-3-(3-hydroxy-2,2-dimethylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(1-hydroxypropan-2-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 161308624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).