N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C117H120F4N26O17S — CID 159921546

IUPACN-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)c(OC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2C2CC2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCN4CCCC4=O)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCS(C)(=O)=O)c3)ncc2F)c1
InChIInChI=1S/C26H27FN6O3.C25H27N5O3.C23H24FN5O4S.C22H22FN5O4.C21H20FN5O3/c1-2-23(34)29-18-7-3-8-19(15-18)30-25-22(27)17-28-26(32-25)31-20-9-4-10-21(16-20)36-14-6-13-33-12-5-11-24(33)35;1-3-23(31)27-19-5-4-6-20(15-19)28-24-22(17-7-8-17)16-26-25(30-24)29-18-9-11-21(12-10-18)33-14-13-32-2;1-3-21(30)26-16-7-4-8-17(13-16)27-22-20(24)15-25-23(29-22)28-18-9-5-10-19(14-18)33-11-6-12-34(2,31)32;1-5-19(29)25-13-7-6-8-14(9-13)26-21-16(23)12-24-22(28-21)27-15-10-17(30-2)20(32-4)18(11-15)31-3;1-4-19(28)24-13-6-5-7-14(10-13)25-20-16(22)12-23-21(27-20)26-15-8-9-17(29-2)18(11-15)30-3/h2-4,7-10,15-17H,1,5-6,11-14H2,(H,29,34)(H2,28,30,31,32);3-6,9-12,15-17H,1,7-8,13-14H2,2H3,(H,27,31)(H2,26,28,29,30);3-5,7-10,13-15H,1,6,11-12H2,2H3,(H,26,30)(H2,25,27,28,29);5-12H,1H2,2-4H3,(H,25,29)(H2,24,26,27,28);4-12H,1H2,2-3H3,(H,24,28)(H2,23,25,26,27)
InChIKeyNYLQMCXASIFPCP-UHFFFAOYSA-N
MW2270.47 g/mol
LogP22.15
Rot. Bonds50

About N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 159921546) has the molecular formula C117H120F4N26O17S and a molecular weight of 2270.47 g/mol. Its IUPAC name is N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID159921546
Molecular FormulaC117H120F4N26O17S
Molecular Weight2270.47 g/mol
Exact Mass2268.90
IUPAC NameN-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)c(OC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2C2CC2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCN4CCCC4=O)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCS(C)(=O)=O)c3)ncc2F)c1
InChIInChI=1S/C26H27FN6O3.C25H27N5O3.C23H24FN5O4S.C22H22FN5O4.C21H20FN5O3/c1-2-23(34)29-18-7-3-8-19(15-18)30-25-22(27)17-28-26(32-25)31-20-9-4-10-21(16-20)36-14-6-13-33-12-5-11-24(33)35;1-3-23(31)27-19-5-4-6-20(15-19)28-24-22(17-7-8-17)16-26-25(30-24)29-18-9-11-21(12-10-18)33-14-13-32-2;1-3-21(30)26-16-7-4-8-17(13-16)27-22-20(24)15-25-23(29-22)28-18-9-5-10-19(14-18)33-11-6-12-34(2,31)32;1-5-19(29)25-13-7-6-8-14(9-13)26-21-16(23)12-24-22(28-21)27-15-10-17(30-2)20(32-4)18(11-15)31-3;1-4-19(28)24-13-6-5-7-14(10-13)25-20-16(22)12-23-21(27-20)26-15-8-9-17(29-2)18(11-15)30-3/h2-4,7-10,15-17H,1,5-6,11-14H2,(H,29,34)(H2,28,30,31,32);3-6,9-12,15-17H,1,7-8,13-14H2,2H3,(H,27,31)(H2,26,28,29,30);3-5,7-10,13-15H,1,6,11-12H2,2H3,(H,26,30)(H2,25,27,28,29);5-12H,1H2,2-4H3,(H,25,29)(H2,24,26,27,28);4-12H,1H2,2-3H3,(H,24,28)(H2,23,25,26,27)
InChIKeyNYLQMCXASIFPCP-UHFFFAOYSA-N
XLogP22.15
TPSA532.22 Ų
H-Bond Donors15
H-Bond Acceptors37
Rotatable Bonds50
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002270.47
LogP ≤ 522.15
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1037

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]amino]phenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 159921546) is N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)c(OC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2C2CC2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCN4CCCC4=O)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(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]amino]phenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is NYLQMCXASIFPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O3.C25H27N5O3.C23H24FN5O4S.C22H22FN5O4.C21H20FN5O3/c1-2-23(34)29-18-7-3-8-19(15-18)30-25-22(27)17-28-26(32-25)31-20-9-4-10-21(16-20)36-14-6-13-33-12-5-11-24(33)35;1-3-23(31)27-19-5-4-6-20(15-19)28-24-22(17-7-8-17)16-26-25(30-24)29-18-9-11-21(12-10-18)33-14-13-32-2;1-3-21(30)26-16-7-4-8-17(13-16)27-22-20(24)15-25-23(29-22)28-18-9-5-10-19(14-18)33-11-6-12-34(2,31)32;1-5-19(29)25-13-7-6-8-14(9-13)26-21-16(23)12-24-22(28-21)27-15-10-17(30-2)20(32-4)18(11-15)31-3;1-4-19(28)24-13-6-5-7-14(10-13)25-20-16(22)12-23-21(27-20)26-15-8-9-17(29-2)18(11-15)30-3/h2-4,7-10,15-17H,1,5-6,11-14H2,(H,29,34)(H2,28,30,31,32);3-6,9-12,15-17H,1,7-8,13-14H2,2H3,(H,27,31)(H2,26,28,29,30);3-5,7-10,13-15H,1,6,11-12H2,2H3,(H,26,30)(H2,25,27,28,29);5-12H,1H2,2-4H3,(H,25,29)(H2,24,26,27,28);4-12H,1H2,2-3H3,(H,24,28)(H2,23,25,26,27).
What are the key properties of N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2270.47 g/mol, XLogP of 22.15, 50 rotatable bonds, 15 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 159921546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).