N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one

C114H107F6N25O16 — CID 161219449

IUPACN-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCOc2ccc(Nc3ncc(F)c(Nc4ccc5c(c4)CC(=O)N5)n3)cc21.C=CC(=O)N1Cc2ccc(Nc3nc(Nc4cccc(OC)c4)ncc3C(F)(F)F)cc2C1.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(Oc2nc(Nc3ccc(OCCOC)cc3)ncc2C2CC2)c1
InChIInChI=1S/C25H26N4O4.C23H20F3N5O2.C23H19FN6O3.C22H22FN5O4.C21H20FN5O3/c1-3-23(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;1-3-20(32)31-12-14-7-8-17(9-15(14)13-31)28-21-19(23(24,25)26)11-27-22(30-21)29-16-5-4-6-18(10-16)33-2;1-2-21(32)30-7-8-33-19-6-4-15(11-18(19)30)27-23-25-12-16(24)22(29-23)26-14-3-5-17-13(9-14)10-20(31)28-17;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/h3-6,9-12,15-17H,1,7-8,13-14H2,2H3,(H,27,30)(H,26,28,29);3-11H,1,12-13H2,2H3,(H2,27,28,29,30);2-6,9,11-12H,1,7-8,10H2,(H,28,31)(H2,25,26,27,29);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)
InChIKeyUXHSSJSCFOOOOY-UHFFFAOYSA-N
MW2197.26 g/mol
LogP22.07
Rot. Bonds39

About N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one

N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one (PubChem CID 161219449) has the molecular formula C114H107F6N25O16 and a molecular weight of 2197.26 g/mol. Its IUPAC name is N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one.

Molecular Properties

Compound NameN-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one
PubChem CID161219449
Molecular FormulaC114H107F6N25O16
Molecular Weight2197.26 g/mol
Exact Mass2195.82
IUPAC NameN-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCOc2ccc(Nc3ncc(F)c(Nc4ccc5c(c4)CC(=O)N5)n3)cc21.C=CC(=O)N1Cc2ccc(Nc3nc(Nc4cccc(OC)c4)ncc3C(F)(F)F)cc2C1.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(Oc2nc(Nc3ccc(OCCOC)cc3)ncc2C2CC2)c1
InChIInChI=1S/C25H26N4O4.C23H20F3N5O2.C23H19FN6O3.C22H22FN5O4.C21H20FN5O3/c1-3-23(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;1-3-20(32)31-12-14-7-8-17(9-15(14)13-31)28-21-19(23(24,25)26)11-27-22(30-21)29-16-5-4-6-18(10-16)33-2;1-2-21(32)30-7-8-33-19-6-4-15(11-18(19)30)27-23-25-12-16(24)22(29-23)26-14-3-5-17-13(9-14)10-20(31)28-17;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/h3-6,9-12,15-17H,1,7-8,13-14H2,2H3,(H,27,30)(H,26,28,29);3-11H,1,12-13H2,2H3,(H2,27,28,29,30);2-6,9,11-12H,1,7-8,10H2,(H,28,31)(H2,25,26,27,29);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)
InChIKeyUXHSSJSCFOOOOY-UHFFFAOYSA-N
XLogP22.07
TPSA486.49 Ų
H-Bond Donors13
H-Bond Acceptors35
Rotatable Bonds39
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002197.26
LogP ≤ 522.07
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1035

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-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one 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-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one?
The IUPAC name of N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one (CID 161219449) is N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one.
What is the SMILES notation for N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one?
The canonical SMILES for N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one is C=CC(=O)N1CCOc2ccc(Nc3ncc(F)c(Nc4ccc5c(c4)CC(=O)N5)n3)cc21.C=CC(=O)N1Cc2ccc(Nc3nc(Nc4cccc(OC)c4)ncc3C(F)(F)F)cc2C1.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(Oc2nc(Nc3ccc(OCCOC)cc3)ncc2C2CC2)c1.
What is the InChIKey of N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one?
The InChIKey is UXHSSJSCFOOOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4.C23H20F3N5O2.C23H19FN6O3.C22H22FN5O4.C21H20FN5O3/c1-3-23(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;1-3-20(32)31-12-14-7-8-17(9-15(14)13-31)28-21-19(23(24,25)26)11-27-22(30-21)29-16-5-4-6-18(10-16)33-2;1-2-21(32)30-7-8-33-19-6-4-15(11-18(19)30)27-23-25-12-16(24)22(29-23)26-14-3-5-17-13(9-14)10-20(31)28-17;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/h3-6,9-12,15-17H,1,7-8,13-14H2,2H3,(H,27,30)(H,26,28,29);3-11H,1,12-13H2,2H3,(H2,27,28,29,30);2-6,9,11-12H,1,7-8,10H2,(H,28,31)(H2,25,26,27,29);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]oxyphenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one?
N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one has a molecular weight of 2197.26 g/mol, XLogP of 22.07, 39 rotatable bonds, 13 hydrogen bond donors, and 35 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-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 161219449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).