N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C94H96F3N17O17S2 — CID 161146092

IUPACN-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)N(C)Cc1ccc(Oc2nc(Nc3ccc(OC)nc3)ncc2F)cc1.C=CC(=O)N(C)Cc1ccc(Oc2nc(Nc3cccc(OCCCS(C)(=O)=O)c3)ncc2F)cc1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OCCOC)cc3)ncc2C2CC2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OCCCS(C)(=O)=O)c3)ncc2F)c1
InChIInChI=1S/C25H27FN4O5S.C25H26N4O4.C23H23FN4O5S.C21H20FN5O3/c1-4-23(31)30(2)17-18-9-11-20(12-10-18)35-24-22(26)16-27-25(29-24)28-19-7-5-8-21(15-19)34-13-6-14-36(3,32)33;1-3-23(30)27-19-5-4-6-21(15-19)33-24-22(17-7-8-17)16-26-25(29-24)28-18-9-11-20(12-10-18)32-14-13-31-2;1-3-21(29)26-16-7-5-10-19(14-16)33-22-20(24)15-25-23(28-22)27-17-8-4-9-18(13-17)32-11-6-12-34(2,30)31;1-4-19(28)27(2)13-14-5-8-16(9-6-14)30-20-17(22)12-24-21(26-20)25-15-7-10-18(29-3)23-11-15/h4-5,7-12,15-16H,1,6,13-14,17H2,2-3H3,(H,27,28,29);3-6,9-12,15-17H,1,7-8,13-14H2,2H3,(H,27,30)(H,26,28,29);3-5,7-10,13-15H,1,6,11-12H2,2H3,(H,26,29)(H,25,27,28);4-12H,1,13H2,2-3H3,(H,24,25,26)
InChIKeyUOBKOBCYDCLAGC-UHFFFAOYSA-N
MW1857.03 g/mol
LogP16.94
Rot. Bonds42

About N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 161146092) has the molecular formula C94H96F3N17O17S2 and a molecular weight of 1857.03 g/mol. Its IUPAC name is N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID161146092
Molecular FormulaC94H96F3N17O17S2
Molecular Weight1857.03 g/mol
Exact Mass1855.66
IUPAC NameN-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)N(C)Cc1ccc(Oc2nc(Nc3ccc(OC)nc3)ncc2F)cc1.C=CC(=O)N(C)Cc1ccc(Oc2nc(Nc3cccc(OCCCS(C)(=O)=O)c3)ncc2F)cc1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OCCOC)cc3)ncc2C2CC2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OCCCS(C)(=O)=O)c3)ncc2F)c1
InChIInChI=1S/C25H27FN4O5S.C25H26N4O4.C23H23FN4O5S.C21H20FN5O3/c1-4-23(31)30(2)17-18-9-11-20(12-10-18)35-24-22(26)16-27-25(29-24)28-19-7-5-8-21(15-19)34-13-6-14-36(3,32)33;1-3-23(30)27-19-5-4-6-21(15-19)33-24-22(17-7-8-17)16-26-25(29-24)28-18-9-11-20(12-10-18)32-14-13-31-2;1-3-21(29)26-16-7-5-10-19(14-16)33-22-20(24)15-25-23(28-22)27-17-8-4-9-18(13-17)32-11-6-12-34(2,30)31;1-4-19(28)27(2)13-14-5-8-16(9-6-14)30-20-17(22)12-24-21(26-20)25-15-7-10-18(29-3)23-11-15/h4-5,7-12,15-16H,1,6,13-14,17H2,2-3H3,(H,27,28,29);3-6,9-12,15-17H,1,7-8,13-14H2,2H3,(H,27,30)(H,26,28,29);3-5,7-10,13-15H,1,6,11-12H2,2H3,(H,26,29)(H,25,27,28);4-12H,1,13H2,2-3H3,(H,24,25,26)
InChIKeyUOBKOBCYDCLAGC-UHFFFAOYSA-N
XLogP16.94
TPSA414.30 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds42
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001857.03
LogP ≤ 516.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 161146092) is N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)N(C)Cc1ccc(Oc2nc(Nc3ccc(OC)nc3)ncc2F)cc1.C=CC(=O)N(C)Cc1ccc(Oc2nc(Nc3cccc(OCCCS(C)(=O)=O)c3)ncc2F)cc1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OCCOC)cc3)ncc2C2CC2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OCCCS(C)(=O)=O)c3)ncc2F)c1.
What is the InChIKey of N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is UOBKOBCYDCLAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O5S.C25H26N4O4.C23H23FN4O5S.C21H20FN5O3/c1-4-23(31)30(2)17-18-9-11-20(12-10-18)35-24-22(26)16-27-25(29-24)28-19-7-5-8-21(15-19)34-13-6-14-36(3,32)33;1-3-23(30)27-19-5-4-6-21(15-19)33-24-22(17-7-8-17)16-26-25(29-24)28-18-9-11-20(12-10-18)32-14-13-31-2;1-3-21(29)26-16-7-5-10-19(14-16)33-22-20(24)15-25-23(28-22)27-17-8-4-9-18(13-17)32-11-6-12-34(2,30)31;1-4-19(28)27(2)13-14-5-8-16(9-6-14)30-20-17(22)12-24-21(26-20)25-15-7-10-18(29-3)23-11-15/h4-5,7-12,15-16H,1,6,13-14,17H2,2-3H3,(H,27,28,29);3-6,9-12,15-17H,1,7-8,13-14H2,2H3,(H,27,30)(H,26,28,29);3-5,7-10,13-15H,1,6,11-12H2,2H3,(H,26,29)(H,25,27,28);4-12H,1,13H2,2-3H3,(H,24,25,26).
What are the key properties of N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 1857.03 g/mol, XLogP of 16.94, 42 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 161146092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).