N-[3-[[2-[(1-acetylpiperidin-3-yl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C83H82F5N21O7 — CID 158493313

IUPACN-[3-[[2-[(1-acetylpiperidin-3-yl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]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)NCc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1.C=CC(=O)Nc1cccc(Nc2nc(NC3CCCN(C(C)=O)C3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(NCc3ccc(OC)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1
InChIInChI=1S/C21H18F3N5O2.C21H20FN5O2.C21H21N5O.C20H23FN6O2/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;1-3-19(27)22-14-16-9-11-18(12-10-16)24-20-15(2)13-23-21(26-20)25-17-7-5-4-6-8-17;1-3-18(29)23-14-6-4-7-15(10-14)24-19-17(21)11-22-20(26-19)25-16-8-5-9-27(12-16)13(2)28/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);3-13H,1,14H2,2H3,(H,22,27)(H2,23,24,25,26);3-4,6-7,10-11,16H,1,5,8-9,12H2,2H3,(H,23,29)(H2,22,24,25,26)
InChIKeyHIYVAEZUEKPOQE-UHFFFAOYSA-N
MW1580.70 g/mol
LogP16.20
Rot. Bonds28

About N-[3-[[2-[(1-acetylpiperidin-3-yl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]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-[(1-acetylpiperidin-3-yl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]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 158493313) has the molecular formula C83H82F5N21O7 and a molecular weight of 1580.70 g/mol. Its IUPAC name is N-[3-[[2-[(1-acetylpiperidin-3-yl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]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-[(1-acetylpiperidin-3-yl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID158493313
Molecular FormulaC83H82F5N21O7
Molecular Weight1580.70 g/mol
Exact Mass1579.66
IUPAC NameN-[3-[[2-[(1-acetylpiperidin-3-yl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]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)NCc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1.C=CC(=O)Nc1cccc(Nc2nc(NC3CCCN(C(C)=O)C3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(NCc3ccc(OC)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1
InChIInChI=1S/C21H18F3N5O2.C21H20FN5O2.C21H21N5O.C20H23FN6O2/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;1-3-19(27)22-14-16-9-11-18(12-10-16)24-20-15(2)13-23-21(26-20)25-17-7-5-4-6-8-17;1-3-18(29)23-14-6-4-7-15(10-14)24-19-17(21)11-22-20(26-19)25-16-8-5-9-27(12-16)13(2)28/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);3-13H,1,14H2,2H3,(H,22,27)(H2,23,24,25,26);3-4,6-7,10-11,16H,1,5,8-9,12H2,2H3,(H,23,29)(H2,22,24,25,26)
InChIKeyHIYVAEZUEKPOQE-UHFFFAOYSA-N
XLogP16.20
TPSA354.53 Ų
H-Bond Donors12
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001580.70
LogP ≤ 516.20
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[(1-acetylpiperidin-3-yl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]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-[3-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341660
N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-3-(4-phenylphenyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341661
N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide
CID 59174381
N-[[4-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide
CID 59174401
4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide
CID 118105678
4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide
CID 118105752
4-[4-(3-methoxyanilino)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 145950255
1-(3-((3-(2-(((3S,5S)-5-fluoropiperidin-3-yl)amino)pyrimidin-4-yl)pyridin-2-yl)oxy)phenyl)-3-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)urea hydrochloride
CID 146528538
1-[4-[[6-[[6-[4-(2,6-Difluoro-3,5-dimethoxyanilino)pyrimidin-5-yl]pyrimidin-4-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanone
CID 24816113
N-[[4-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide
CID 59174440
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(1-acetylpiperidin-3-yl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]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-[(1-acetylpiperidin-3-yl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 158493313) is N-[3-[[2-[(1-acetylpiperidin-3-yl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]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-[(1-acetylpiperidin-3-yl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]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-[(1-acetylpiperidin-3-yl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]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)NCc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1.C=CC(=O)Nc1cccc(Nc2nc(NC3CCCN(C(C)=O)C3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(NCc3ccc(OC)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[[2-[(1-acetylpiperidin-3-yl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]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 HIYVAEZUEKPOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2.C21H20FN5O2.C21H21N5O.C20H23FN6O2/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;1-3-19(27)22-14-16-9-11-18(12-10-16)24-20-15(2)13-23-21(26-20)25-17-7-5-4-6-8-17;1-3-18(29)23-14-6-4-7-15(10-14)24-19-17(21)11-22-20(26-19)25-16-8-5-9-27(12-16)13(2)28/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);3-13H,1,14H2,2H3,(H,22,27)(H2,23,24,25,26);3-4,6-7,10-11,16H,1,5,8-9,12H2,2H3,(H,23,29)(H2,22,24,25,26).
What are the key properties of N-[3-[[2-[(1-acetylpiperidin-3-yl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]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-[(1-acetylpiperidin-3-yl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]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 1580.70 g/mol, XLogP of 16.20, 28 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(1-acetylpiperidin-3-yl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]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 158493313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).