1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-2-methylprop-2-en-1-one;tert-butyl N-[3-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C115H111F5N26O14 — CID 158145821

IUPAC1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-2-methylprop-2-en-1-one;tert-butyl N-[3-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=C(C)C(=O)c1ccc(Nc2nc(Nc3ccccc3)ncc2F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCNC(=O)OC(C)(C)C)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OCCN4CCCC4=O)c3)ncc2F)c1
InChIInChI=1S/C27H31FN6O4.C25H24FN5O4.C22H22FN5O3.C21H17FN6O2.C20H17FN4O/c1-5-23(35)31-18-9-6-10-19(15-18)32-24-22(28)17-30-25(34-24)33-20-11-7-12-21(16-20)37-14-8-13-29-26(36)38-27(2,3)4;1-2-22(32)28-17-6-4-9-20(15-17)35-24-21(26)16-27-25(30-24)29-18-7-3-8-19(14-18)34-13-12-31-11-5-10-23(31)33;1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2;1-2-18(29)24-13-4-3-5-14(10-13)25-20-16(22)11-23-21(28-20)26-15-6-7-17-12(8-15)9-19(30)27-17;1-13(2)18(26)14-8-10-16(11-9-14)23-19-17(21)12-22-20(25-19)24-15-6-4-3-5-7-15/h5-7,9-12,15-17H,1,8,13-14H2,2-4H3,(H,29,36)(H,31,35)(H2,30,32,33,34);2-4,6-9,14-16H,1,5,10-13H2,(H,28,32)(H,27,29,30);3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28);2-8,10-11H,1,9H2,(H,24,29)(H,27,30)(H2,23,25,26,28);3-12H,1H2,2H3,(H2,22,23,24,25)
InChIKeyFUMSPRQDYBQMIP-UHFFFAOYSA-N
MW2176.31 g/mol
LogP22.63
Rot. Bonds43

About 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-2-methylprop-2-en-1-one;tert-butyl N-[3-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-2-methylprop-2-en-1-one;tert-butyl N-[3-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 158145821) has the molecular formula C115H111F5N26O14 and a molecular weight of 2176.31 g/mol. Its IUPAC name is 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-2-methylprop-2-en-1-one;tert-butyl N-[3-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-2-methylprop-2-en-1-one;tert-butyl N-[3-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID158145821
Molecular FormulaC115H111F5N26O14
Molecular Weight2176.31 g/mol
Exact Mass2174.87
IUPAC Name1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-2-methylprop-2-en-1-one;tert-butyl N-[3-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=C(C)C(=O)c1ccc(Nc2nc(Nc3ccccc3)ncc2F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCNC(=O)OC(C)(C)C)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OCCN4CCCC4=O)c3)ncc2F)c1
InChIInChI=1S/C27H31FN6O4.C25H24FN5O4.C22H22FN5O3.C21H17FN6O2.C20H17FN4O/c1-5-23(35)31-18-9-6-10-19(15-18)32-24-22(28)17-30-25(34-24)33-20-11-7-12-21(16-20)37-14-8-13-29-26(36)38-27(2,3)4;1-2-22(32)28-17-6-4-9-20(15-17)35-24-21(26)16-27-25(30-24)29-18-7-3-8-19(14-18)34-13-12-31-11-5-10-23(31)33;1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2;1-2-18(29)24-13-4-3-5-14(10-13)25-20-16(22)11-23-21(28-20)26-15-6-7-17-12(8-15)9-19(30)27-17;1-13(2)18(26)14-8-10-16(11-9-14)23-19-17(21)12-22-20(25-19)24-15-6-4-3-5-7-15/h5-7,9-12,15-17H,1,8,13-14H2,2-4H3,(H,29,36)(H,31,35)(H2,30,32,33,34);2-4,6-9,14-16H,1,5,10-13H2,(H,28,32)(H,27,29,30);3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28);2-8,10-11H,1,9H2,(H,24,29)(H,27,30)(H2,23,25,26,28);3-12H,1H2,2H3,(H2,22,23,24,25)
InChIKeyFUMSPRQDYBQMIP-UHFFFAOYSA-N
XLogP22.63
TPSA504.53 Ų
H-Bond Donors15
H-Bond Acceptors33
Rotatable Bonds43
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002176.31
LogP ≤ 522.63
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-2-methylprop-2-en-1-one;tert-butyl N-[3-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-2-methylprop-2-en-1-one;tert-butyl N-[3-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-2-methylprop-2-en-1-one;tert-butyl N-[3-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 158145821) is 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-2-methylprop-2-en-1-one;tert-butyl N-[3-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-2-methylprop-2-en-1-one;tert-butyl N-[3-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-2-methylprop-2-en-1-one;tert-butyl N-[3-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=C(C)C(=O)c1ccc(Nc2nc(Nc3ccccc3)ncc2F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCNC(=O)OC(C)(C)C)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OCCN4CCCC4=O)c3)ncc2F)c1.
What is the InChIKey of 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-2-methylprop-2-en-1-one;tert-butyl N-[3-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is FUMSPRQDYBQMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O4.C25H24FN5O4.C22H22FN5O3.C21H17FN6O2.C20H17FN4O/c1-5-23(35)31-18-9-6-10-19(15-18)32-24-22(28)17-30-25(34-24)33-20-11-7-12-21(16-20)37-14-8-13-29-26(36)38-27(2,3)4;1-2-22(32)28-17-6-4-9-20(15-17)35-24-21(26)16-27-25(30-24)29-18-7-3-8-19(14-18)34-13-12-31-11-5-10-23(31)33;1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2;1-2-18(29)24-13-4-3-5-14(10-13)25-20-16(22)11-23-21(28-20)26-15-6-7-17-12(8-15)9-19(30)27-17;1-13(2)18(26)14-8-10-16(11-9-14)23-19-17(21)12-22-20(25-19)24-15-6-4-3-5-7-15/h5-7,9-12,15-17H,1,8,13-14H2,2-4H3,(H,29,36)(H,31,35)(H2,30,32,33,34);2-4,6-9,14-16H,1,5,10-13H2,(H,28,32)(H,27,29,30);3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28);2-8,10-11H,1,9H2,(H,24,29)(H,27,30)(H2,23,25,26,28);3-12H,1H2,2H3,(H2,22,23,24,25).
What are the key properties of 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-2-methylprop-2-en-1-one;tert-butyl N-[3-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-2-methylprop-2-en-1-one;tert-butyl N-[3-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 2176.31 g/mol, XLogP of 22.63, 43 rotatable bonds, 15 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-2-methylprop-2-en-1-one;tert-butyl N-[3-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 158145821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).