N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide

C83H74F3N19O12 — CID 157167510

IUPACN-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CCC[C@H](Oc2nc(Nc3ccc(OC)nc3)ncc2F)C1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)nc3)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OC)c3)ncc2C(=O)Nc2ccccc2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccccc3)ncc2F)c1
InChIInChI=1S/C27H23N5O4.C19H16FN5O3.C19H15FN4O2.C18H20FN5O3/c1-3-24(33)29-19-11-8-14-22(16-19)36-26-23(25(34)30-18-9-5-4-6-10-18)17-28-27(32-26)31-20-12-7-13-21(15-20)35-2;1-3-16(26)23-12-5-4-6-14(9-12)28-18-15(20)11-22-19(25-18)24-13-7-8-17(27-2)21-10-13;1-2-17(25)22-14-9-6-10-15(11-14)26-18-16(20)12-21-19(24-18)23-13-7-4-3-5-8-13;1-3-16(25)24-8-4-5-13(11-24)27-17-14(19)10-21-18(23-17)22-12-6-7-15(26-2)20-9-12/h3-17H,1H2,2H3,(H,29,33)(H,30,34)(H,28,31,32);3-11H,1H2,2H3,(H,23,26)(H,22,24,25);2-12H,1H2,(H,22,25)(H,21,23,24);3,6-7,9-10,13H,1,4-5,8,11H2,2H3,(H,21,22,23)/t;;;13-/m...0/s1
InChIKeyANBVCGQSVZXIMS-MJCDGFDZSA-N
MW1586.62 g/mol
LogP15.67
Rot. Bonds28

About N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide

N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide (PubChem CID 157167510) has the molecular formula C83H74F3N19O12 and a molecular weight of 1586.62 g/mol. Its IUPAC name is N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide
PubChem CID157167510
Molecular FormulaC83H74F3N19O12
Molecular Weight1586.62 g/mol
Exact Mass1585.57
IUPAC NameN-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CCC[C@H](Oc2nc(Nc3ccc(OC)nc3)ncc2F)C1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)nc3)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OC)c3)ncc2C(=O)Nc2ccccc2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccccc3)ncc2F)c1
InChIInChI=1S/C27H23N5O4.C19H16FN5O3.C19H15FN4O2.C18H20FN5O3/c1-3-24(33)29-19-11-8-14-22(16-19)36-26-23(25(34)30-18-9-5-4-6-10-18)17-28-27(32-26)31-20-12-7-13-21(15-20)35-2;1-3-16(26)23-12-5-4-6-14(9-12)28-18-15(20)11-22-19(25-18)24-13-7-8-17(27-2)21-10-13;1-2-17(25)22-14-9-6-10-15(11-14)26-18-16(20)12-21-19(24-18)23-13-7-4-3-5-8-13;1-3-16(25)24-8-4-5-13(11-24)27-17-14(19)10-21-18(23-17)22-12-6-7-15(26-2)20-9-12/h3-17H,1H2,2H3,(H,29,33)(H,30,34)(H,28,31,32);3-11H,1H2,2H3,(H,23,26)(H,22,24,25);2-12H,1H2,(H,22,25)(H,21,23,24);3,6-7,9-10,13H,1,4-5,8,11H2,2H3,(H,21,22,23)/t;;;13-/m...0/s1
InChIKeyANBVCGQSVZXIMS-MJCDGFDZSA-N
XLogP15.67
TPSA378.34 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds28
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001586.62
LogP ≤ 515.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide?
The IUPAC name of N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide (CID 157167510) is N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide?
The canonical SMILES for N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide is C=CC(=O)N1CCC[C@H](Oc2nc(Nc3ccc(OC)nc3)ncc2F)C1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)nc3)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OC)c3)ncc2C(=O)Nc2ccccc2)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccccc3)ncc2F)c1.
What is the InChIKey of N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide?
The InChIKey is ANBVCGQSVZXIMS-MJCDGFDZSA-N. The full InChI is InChI=1S/C27H23N5O4.C19H16FN5O3.C19H15FN4O2.C18H20FN5O3/c1-3-24(33)29-19-11-8-14-22(16-19)36-26-23(25(34)30-18-9-5-4-6-10-18)17-28-27(32-26)31-20-12-7-13-21(15-20)35-2;1-3-16(26)23-12-5-4-6-14(9-12)28-18-15(20)11-22-19(25-18)24-13-7-8-17(27-2)21-10-13;1-2-17(25)22-14-9-6-10-15(11-14)26-18-16(20)12-21-19(24-18)23-13-7-4-3-5-8-13;1-3-16(25)24-8-4-5-13(11-24)27-17-14(19)10-21-18(23-17)22-12-6-7-15(26-2)20-9-12/h3-17H,1H2,2H3,(H,29,33)(H,30,34)(H,28,31,32);3-11H,1H2,2H3,(H,23,26)(H,22,24,25);2-12H,1H2,(H,22,25)(H,21,23,24);3,6-7,9-10,13H,1,4-5,8,11H2,2H3,(H,21,22,23)/t;;;13-/m...0/s1.
What are the key properties of N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide?
N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide has a molecular weight of 1586.62 g/mol, XLogP of 15.67, 28 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;2-(3-methoxyanilino)-N-phenyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidine-5-carboxamide is sourced from PubChem (CID 157167510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).