N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C81H77F4N23O7 — CID 158721856

IUPACN-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(NCc3ccc(OC)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)nc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN(C)C)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccnc3)ncc2F)c1
InChIInChI=1S/C23H25FN6O2.C21H20FN5O2.C19H17FN6O2.C18H15FN6O/c1-4-21(31)26-16-7-5-8-17(13-16)27-22-20(24)15-25-23(29-22)28-18-9-6-10-19(14-18)32-12-11-30(2)3;1-3-19(28)25-15-5-4-6-16(11-15)26-20-18(22)13-24-21(27-20)23-12-14-7-9-17(29-2)10-8-14;1-3-16(27)23-12-5-4-6-13(9-12)24-18-15(20)11-22-19(26-18)25-14-7-8-17(28-2)21-10-14;1-2-16(26)22-12-5-3-6-13(9-12)23-17-15(19)11-21-18(25-17)24-14-7-4-8-20-10-14/h4-10,13-15H,1,11-12H2,2-3H3,(H,26,31)(H2,25,27,28,29);3-11,13H,1,12H2,2H3,(H,25,28)(H2,23,24,26,27);3-11H,1H2,2H3,(H,23,27)(H2,22,24,25,26);2-11H,1H2,(H,22,26)(H2,21,23,24,25)
InChIKeyIJZZYGZJLZARRS-UHFFFAOYSA-N
MW1560.65 g/mol
LogP15.53
Rot. Bonds31

About N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 158721856) has the molecular formula C81H77F4N23O7 and a molecular weight of 1560.65 g/mol. Its IUPAC name is N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID158721856
Molecular FormulaC81H77F4N23O7
Molecular Weight1560.65 g/mol
Exact Mass1559.63
IUPAC NameN-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(NCc3ccc(OC)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)nc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN(C)C)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccnc3)ncc2F)c1
InChIInChI=1S/C23H25FN6O2.C21H20FN5O2.C19H17FN6O2.C18H15FN6O/c1-4-21(31)26-16-7-5-8-17(13-16)27-22-20(24)15-25-23(29-22)28-18-9-6-10-19(14-18)32-12-11-30(2)3;1-3-19(28)25-15-5-4-6-16(11-15)26-20-18(22)13-24-21(27-20)23-12-14-7-9-17(29-2)10-8-14;1-3-16(27)23-12-5-4-6-13(9-12)24-18-15(20)11-22-19(26-18)25-14-7-8-17(28-2)21-10-14;1-2-16(26)22-12-5-3-6-13(9-12)23-17-15(19)11-21-18(25-17)24-14-7-4-8-20-10-14/h4-10,13-15H,1,11-12H2,2-3H3,(H,26,31)(H2,25,27,28,29);3-11,13H,1,12H2,2H3,(H,25,28)(H2,23,24,26,27);3-11H,1H2,2H3,(H,23,27)(H2,22,24,25,26);2-11H,1H2,(H,22,26)(H2,21,23,24,25)
InChIKeyIJZZYGZJLZARRS-UHFFFAOYSA-N
XLogP15.53
TPSA372.47 Ų
H-Bond Donors12
H-Bond Acceptors26
Rotatable Bonds31
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001560.65
LogP ≤ 515.53
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

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Related Compounds

N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-3-(4-phenoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341662
N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-3-(4-phenylmethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341663
N-[5-[[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-3-piperidin-1-yl-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide
CID 149839762
N-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]-4-[4-(trifluoromethyl)phenoxy]pyrimidin-5-yl]pyridine-4-carboxamide
CID 162394762
N-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-7-[3-(trifluoromethyl)pyridin-2-yl]pyrido[3,2-d]pyrimidin-4-amine
CID 23537178
N-[3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]phenyl]-7-[3-(trifluoromethyl)pyridin-2-yl]pyrido[3,2-d]pyrimidin-4-amine
CID 58665923
N-[[4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide
CID 59174448
N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174740
6-[[5-Fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one
CID 59405605
N-(2,6-difluoro-3-methoxyphenyl)-3-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazin-2-amine
CID 59486233
N-(2,6-difluoro-3-methoxyphenyl)-3-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazin-2-amine
CID 59486255
1-[4-[5-[[6-[6-Amino-4-(trifluoromethyl)pyridin-3-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pyridin-2-yl]oxypiperidin-1-yl]ethanone
CID 59507969

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 158721856) is N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(NCc3ccc(OC)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)nc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN(C)C)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccnc3)ncc2F)c1.
What is the InChIKey of N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is IJZZYGZJLZARRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O2.C21H20FN5O2.C19H17FN6O2.C18H15FN6O/c1-4-21(31)26-16-7-5-8-17(13-16)27-22-20(24)15-25-23(29-22)28-18-9-6-10-19(14-18)32-12-11-30(2)3;1-3-19(28)25-15-5-4-6-16(11-15)26-20-18(22)13-24-21(27-20)23-12-14-7-9-17(29-2)10-8-14;1-3-16(27)23-12-5-4-6-13(9-12)24-18-15(20)11-22-19(26-18)25-14-7-8-17(28-2)21-10-14;1-2-16(26)22-12-5-3-6-13(9-12)23-17-15(19)11-21-18(25-17)24-14-7-4-8-20-10-14/h4-10,13-15H,1,11-12H2,2-3H3,(H,26,31)(H2,25,27,28,29);3-11,13H,1,12H2,2H3,(H,25,28)(H2,23,24,26,27);3-11H,1H2,2H3,(H,23,27)(H2,22,24,25,26);2-11H,1H2,(H,22,26)(H2,21,23,24,25).
What are the key properties of N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1560.65 g/mol, XLogP of 15.53, 31 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 158721856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).