N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C102H114F4N22O12 — CID 158301786

IUPACN-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3cccc(OCCN4CCOCC4)c3)ncc2F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN(CC)CC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OCCN(CC)CC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OCCN4CCOCC4)c3)ncc2F)c1
InChIInChI=1S/C27H31FN6O3.C25H29FN6O2.C25H26FN5O4.C25H28FN5O3/c1-3-25(35)33(2)19-20-7-9-21(10-8-20)30-26-24(28)18-29-27(32-26)31-22-5-4-6-23(17-22)37-16-13-34-11-14-36-15-12-34;1-4-23(33)28-18-9-7-10-19(15-18)29-24-22(26)17-27-25(31-24)30-20-11-8-12-21(16-20)34-14-13-32(5-2)6-3;1-2-23(32)28-18-5-4-8-21(16-18)35-24-22(26)17-27-25(30-24)29-19-6-3-7-20(15-19)34-14-11-31-9-12-33-13-10-31;1-4-23(32)28-18-9-8-12-21(16-18)34-24-22(26)17-27-25(30-24)29-19-10-7-11-20(15-19)33-14-13-31(5-2)6-3/h3-10,17-18H,1,11-16,19H2,2H3,(H2,29,30,31,32);4,7-12,15-17H,1,5-6,13-14H2,2-3H3,(H,28,33)(H2,27,29,30,31);2-8,15-17H,1,9-14H2,(H,28,32)(H,27,29,30);4,7-12,15-17H,1,5-6,13-14H2,2-3H3,(H,28,32)(H,27,29,30)
InChIKeyGMOUKRNTLOQVEQ-UHFFFAOYSA-N
MW1916.17 g/mol
LogP17.89
Rot. Bonds45

About N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 158301786) has the molecular formula C102H114F4N22O12 and a molecular weight of 1916.17 g/mol. Its IUPAC name is N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID158301786
Molecular FormulaC102H114F4N22O12
Molecular Weight1916.17 g/mol
Exact Mass1914.89
IUPAC NameN-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3cccc(OCCN4CCOCC4)c3)ncc2F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN(CC)CC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OCCN(CC)CC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OCCN4CCOCC4)c3)ncc2F)c1
InChIInChI=1S/C27H31FN6O3.C25H29FN6O2.C25H26FN5O4.C25H28FN5O3/c1-3-25(35)33(2)19-20-7-9-21(10-8-20)30-26-24(28)18-29-27(32-26)31-22-5-4-6-23(17-22)37-16-13-34-11-14-36-15-12-34;1-4-23(33)28-18-9-7-10-19(15-18)29-24-22(26)17-27-25(31-24)30-20-11-8-12-21(16-20)34-14-13-32(5-2)6-3;1-2-23(32)28-18-5-4-8-21(16-18)35-24-22(26)17-27-25(30-24)29-19-6-3-7-20(15-19)34-14-11-31-9-12-33-13-10-31;1-4-23(32)28-18-9-8-12-21(16-18)34-24-22(26)17-27-25(30-24)29-19-10-7-11-20(15-19)33-14-13-31(5-2)6-3/h3-10,17-18H,1,11-16,19H2,2H3,(H2,29,30,31,32);4,7-12,15-17H,1,5-6,13-14H2,2-3H3,(H,28,33)(H2,27,29,30,31);2-8,15-17H,1,9-14H2,(H,28,32)(H,27,29,30);4,7-12,15-17H,1,5-6,13-14H2,2-3H3,(H,28,32)(H,27,29,30)
InChIKeyGMOUKRNTLOQVEQ-UHFFFAOYSA-N
XLogP17.89
TPSA369.71 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds45
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001916.17
LogP ≤ 517.89
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 158301786) is N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3cccc(OCCN4CCOCC4)c3)ncc2F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN(CC)CC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OCCN(CC)CC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OCCN4CCOCC4)c3)ncc2F)c1.
What is the InChIKey of N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is GMOUKRNTLOQVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3.C25H29FN6O2.C25H26FN5O4.C25H28FN5O3/c1-3-25(35)33(2)19-20-7-9-21(10-8-20)30-26-24(28)18-29-27(32-26)31-22-5-4-6-23(17-22)37-16-13-34-11-14-36-15-12-34;1-4-23(33)28-18-9-7-10-19(15-18)29-24-22(26)17-27-25(31-24)30-20-11-8-12-21(16-20)34-14-13-32(5-2)6-3;1-2-23(32)28-18-5-4-8-21(16-18)35-24-22(26)17-27-25(30-24)29-19-6-3-7-20(15-19)34-14-11-31-9-12-33-13-10-31;1-4-23(32)28-18-9-8-12-21(16-18)34-24-22(26)17-27-25(30-24)29-19-10-7-11-20(15-19)33-14-13-31(5-2)6-3/h3-10,17-18H,1,11-16,19H2,2H3,(H2,29,30,31,32);4,7-12,15-17H,1,5-6,13-14H2,2-3H3,(H,28,33)(H2,27,29,30,31);2-8,15-17H,1,9-14H2,(H,28,32)(H,27,29,30);4,7-12,15-17H,1,5-6,13-14H2,2-3H3,(H,28,32)(H,27,29,30).
What are the key properties of N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 1916.17 g/mol, XLogP of 17.89, 45 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[2-[3-[2-(diethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide;N-[3-[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 158301786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).