N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-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-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C101H86F12N26O9 — CID 159748507

IUPACN-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-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-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)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(OC(F)(F)F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(F)(F)F)c1
InChIInChI=1S/C21H18F3N5O2.C21H20FN5O2.C20H15F4N5O2.C20H16F3N5O.C19H17FN6O2/c1-3-18(30)26-13-6-4-7-14(10-13)27-19-17(21(22,23)24)12-25-20(29-19)28-15-8-5-9-16(11-15)31-2;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;1-2-17(30)26-12-5-3-6-13(9-12)27-18-16(21)11-25-19(29-18)28-14-7-4-8-15(10-14)31-20(22,23)24;1-2-17(29)25-14-9-6-10-15(11-14)26-18-16(20(21,22)23)12-24-19(28-18)27-13-7-4-3-5-8-13;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/h3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29);3-11,13H,1,12H2,2H3,(H,25,28)(H2,23,24,26,27);2-11H,1H2,(H,26,30)(H2,25,27,28,29);2-12H,1H2,(H,25,29)(H2,24,26,27,28);3-11H,1H2,2H3,(H,23,27)(H2,22,24,25,26)
InChIKeyNDIXCDZWHWWWQY-UHFFFAOYSA-N
MW2035.95 g/mol
LogP23.08
Rot. Bonds35

About N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-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-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-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-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 159748507) has the molecular formula C101H86F12N26O9 and a molecular weight of 2035.95 g/mol. Its IUPAC name is N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-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-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-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-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID159748507
Molecular FormulaC101H86F12N26O9
Molecular Weight2035.95 g/mol
Exact Mass2034.69
IUPAC NameN-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-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-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)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(OC(F)(F)F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(F)(F)F)c1
InChIInChI=1S/C21H18F3N5O2.C21H20FN5O2.C20H15F4N5O2.C20H16F3N5O.C19H17FN6O2/c1-3-18(30)26-13-6-4-7-14(10-13)27-19-17(21(22,23)24)12-25-20(29-19)28-15-8-5-9-16(11-15)31-2;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;1-2-17(30)26-12-5-3-6-13(9-12)27-18-16(21)11-25-19(29-18)28-14-7-4-8-15(10-14)31-20(22,23)24;1-2-17(29)25-14-9-6-10-15(11-14)26-18-16(20(21,22)23)12-24-19(28-18)27-13-7-4-3-5-8-13;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/h3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29);3-11,13H,1,12H2,2H3,(H,25,28)(H2,23,24,26,27);2-11H,1H2,(H,26,30)(H2,25,27,28,29);2-12H,1H2,(H,25,29)(H2,24,26,27,28);3-11H,1H2,2H3,(H,23,27)(H2,22,24,25,26)
InChIKeyNDIXCDZWHWWWQY-UHFFFAOYSA-N
XLogP23.08
TPSA444.51 Ų
H-Bond Donors15
H-Bond Acceptors30
Rotatable Bonds35
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002035.95
LogP ≤ 523.08
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-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-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

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Related Compounds

N-[5-methoxy-2-[[2-[(2-methoxy-5-methylpyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90331036
N-[5-methoxy-2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)pyridin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90331074
N-[2-[[2-(5-methoxy-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90331185
N-[2-[[2-[[2-(4-acetylpiperazin-1-yl)-6-methoxypyridin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide
CID 90331297
N-[2-[[2-[[2-(4-ethylpiperazin-1-yl)-6-methoxypyridin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide
CID 90331520
4-(2-(5-fluoro-6-methoxypyridin-3-ylamino)-5-(piperazin-1-ylmethyl)pyridin-3-yl)-N,N-bis(4-methoxybenzyl)-6-methyl-1,3,5-triazin-2-amine
CID 66599941
Tert-butyl 4-[[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate
CID 66600041
(R)-tert-butyl 4-((5-(4-(bis(4-methoxybenzyl)amino)-6-methyl-1,3,5-triazin-2-yl)-6-(5-fluoro-6-methoxypyridin-3-ylamino)pyridin-3-yl)methyl)-2-methylpiperazine-1-carboxylate
CID 66600042
Tert-butyl 4-((5-(4-(bis(4-methoxybenzyl)amino)-6-methyl-1,3,5-triazin-2-yl)-6-(5-fluoro-6-methoxypyridin-3-ylamino)pyridin-3-yl)methyl)piperazine-1-carboxylate
CID 66600044
tert-butyl 4-[(1R)-1-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate
CID 66600398
tert-butyl (3S)-4-[2-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate
CID 66600399
Tert-butyl 4-[2-[5-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate
CID 66600400

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-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-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-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-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 159748507) is N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-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-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-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-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-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-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)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(OC(F)(F)F)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-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-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is NDIXCDZWHWWWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2.C21H20FN5O2.C20H15F4N5O2.C20H16F3N5O.C19H17FN6O2/c1-3-18(30)26-13-6-4-7-14(10-13)27-19-17(21(22,23)24)12-25-20(29-19)28-15-8-5-9-16(11-15)31-2;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;1-2-17(30)26-12-5-3-6-13(9-12)27-18-16(21)11-25-19(29-18)28-14-7-4-8-15(10-14)31-20(22,23)24;1-2-17(29)25-14-9-6-10-15(11-14)26-18-16(20(21,22)23)12-24-19(28-18)27-13-7-4-3-5-8-13;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/h3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29);3-11,13H,1,12H2,2H3,(H,25,28)(H2,23,24,26,27);2-11H,1H2,(H,26,30)(H2,25,27,28,29);2-12H,1H2,(H,25,29)(H2,24,26,27,28);3-11H,1H2,2H3,(H,23,27)(H2,22,24,25,26).
What are the key properties of N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-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-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-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-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2035.95 g/mol, XLogP of 23.08, 35 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-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-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 159748507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).