N-[[4-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]methyl]-N-methylprop-2-enamide;1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;N-[3-[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C75H72F4N18O12S — CID 158062716

IUPACN-[[4-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]methyl]-N-methylprop-2-enamide;1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;N-[3-[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)N(C)Cc1ccc(Oc2nc(Nc3ccccc3)ncc2F)cc1.C=CC(=O)N1CCC(Oc2nc(Nc3ccc(OC)nc3)ncc2F)C1.C=CC(=O)N1CCC(Oc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)c1
InChIInChI=1S/C21H19FN4O2.C19H16FN5O4S.C18H19FN4O3.C17H18FN5O3/c1-3-19(27)26(2)14-15-9-11-17(12-10-15)28-20-18(22)13-23-21(25-20)24-16-7-5-4-6-8-16;1-2-17(26)23-12-5-3-7-14(9-12)29-18-16(20)11-22-19(25-18)24-13-6-4-8-15(10-13)30(21,27)28;1-3-16(24)23-8-7-14(11-23)26-17-15(19)10-20-18(22-17)21-12-5-4-6-13(9-12)25-2;1-3-15(24)23-7-6-12(10-23)26-16-13(18)9-20-17(22-16)21-11-4-5-14(25-2)19-8-11/h3-13H,1,14H2,2H3,(H,23,24,25);2-11H,1H2,(H,23,26)(H2,21,27,28)(H,22,24,25);3-6,9-10,14H,1,7-8,11H2,2H3,(H,20,21,22);3-5,8-9,12H,1,6-7,10H2,2H3,(H,20,21,22)
InChIKeyFKVODYLJJDOTLU-UHFFFAOYSA-N
MW1525.57 g/mol
LogP11.68
Rot. Bonds26

About N-[[4-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]methyl]-N-methylprop-2-enamide;1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;N-[3-[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[[4-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]methyl]-N-methylprop-2-enamide;1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;N-[3-[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 158062716) has the molecular formula C75H72F4N18O12S and a molecular weight of 1525.57 g/mol. Its IUPAC name is N-[[4-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]methyl]-N-methylprop-2-enamide;1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;N-[3-[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]methyl]-N-methylprop-2-enamide;1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;N-[3-[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID158062716
Molecular FormulaC75H72F4N18O12S
Molecular Weight1525.57 g/mol
Exact Mass1524.52
IUPAC NameN-[[4-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]methyl]-N-methylprop-2-enamide;1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;N-[3-[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)N(C)Cc1ccc(Oc2nc(Nc3ccccc3)ncc2F)cc1.C=CC(=O)N1CCC(Oc2nc(Nc3ccc(OC)nc3)ncc2F)C1.C=CC(=O)N1CCC(Oc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)c1
InChIInChI=1S/C21H19FN4O2.C19H16FN5O4S.C18H19FN4O3.C17H18FN5O3/c1-3-19(27)26(2)14-15-9-11-17(12-10-15)28-20-18(22)13-23-21(25-20)24-16-7-5-4-6-8-16;1-2-17(26)23-12-5-3-7-14(9-12)29-18-16(20)11-22-19(25-18)24-13-6-4-8-15(10-13)30(21,27)28;1-3-16(24)23-8-7-14(11-23)26-17-15(19)10-20-18(22-17)21-12-5-4-6-13(9-12)25-2;1-3-15(24)23-7-6-12(10-23)26-16-13(18)9-20-17(22-16)21-11-4-5-14(25-2)19-8-11/h3-13H,1,14H2,2H3,(H,23,24,25);2-11H,1H2,(H,23,26)(H2,21,27,28)(H,22,24,25);3-6,9-10,14H,1,7-8,11H2,2H3,(H,20,21,22);3-5,8-9,12H,1,6-7,10H2,2H3,(H,20,21,22)
InChIKeyFKVODYLJJDOTLU-UHFFFAOYSA-N
XLogP11.68
TPSA369.70 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001525.57
LogP ≤ 511.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze N-[[4-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]methyl]-N-methylprop-2-enamide;1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;N-[3-[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]methyl]-N-methylprop-2-enamide;1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;N-[3-[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[[4-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]methyl]-N-methylprop-2-enamide;1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;N-[3-[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 158062716) is N-[[4-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]methyl]-N-methylprop-2-enamide;1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;N-[3-[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[[4-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]methyl]-N-methylprop-2-enamide;1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;N-[3-[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[[4-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]methyl]-N-methylprop-2-enamide;1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;N-[3-[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)N(C)Cc1ccc(Oc2nc(Nc3ccccc3)ncc2F)cc1.C=CC(=O)N1CCC(Oc2nc(Nc3ccc(OC)nc3)ncc2F)C1.C=CC(=O)N1CCC(Oc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)c1.
What is the InChIKey of N-[[4-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]methyl]-N-methylprop-2-enamide;1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;N-[3-[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is FKVODYLJJDOTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2.C19H16FN5O4S.C18H19FN4O3.C17H18FN5O3/c1-3-19(27)26(2)14-15-9-11-17(12-10-15)28-20-18(22)13-23-21(25-20)24-16-7-5-4-6-8-16;1-2-17(26)23-12-5-3-7-14(9-12)29-18-16(20)11-22-19(25-18)24-13-6-4-8-15(10-13)30(21,27)28;1-3-16(24)23-8-7-14(11-23)26-17-15(19)10-20-18(22-17)21-12-5-4-6-13(9-12)25-2;1-3-15(24)23-7-6-12(10-23)26-16-13(18)9-20-17(22-16)21-11-4-5-14(25-2)19-8-11/h3-13H,1,14H2,2H3,(H,23,24,25);2-11H,1H2,(H,23,26)(H2,21,27,28)(H,22,24,25);3-6,9-10,14H,1,7-8,11H2,2H3,(H,20,21,22);3-5,8-9,12H,1,6-7,10H2,2H3,(H,20,21,22).
What are the key properties of N-[[4-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]methyl]-N-methylprop-2-enamide;1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;N-[3-[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[[4-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]methyl]-N-methylprop-2-enamide;1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;N-[3-[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 1525.57 g/mol, XLogP of 11.68, 26 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-anilino-5-fluoropyrimidin-4-yl)oxyphenyl]methyl]-N-methylprop-2-enamide;1-[3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;1-[3-[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxypyrrolidin-1-yl]prop-2-en-1-one;N-[3-[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 158062716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).