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-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C102H97F8N27O8 — CID 160809353

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-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)cc1.C=CC(=O)NCc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1.C=CC(=O)Nc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)cc1.C=CC(=O)Nc1cccc(Nc2nc(NC3CCCN(C(C)=O)C3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccnc3)ncc2F)c1
InChIInChI=1S/C22H20F3N5O2.C21H18F3N5O2.C21H21N5O.C20H23FN6O2.C18H15FN6O/c1-3-19(31)26-12-14-7-9-15(10-8-14)28-20-18(22(23,24)25)13-27-21(30-20)29-16-5-4-6-17(11-16)32-2;1-3-18(30)26-13-7-9-14(10-8-13)27-19-17(21(22,23)24)12-25-20(29-19)28-15-5-4-6-16(11-15)31-2;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;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/h3-11,13H,1,12H2,2H3,(H,26,31)(H2,27,28,29,30);3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29);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);2-11H,1H2,(H,22,26)(H2,21,23,24,25)
InChIKeySECOKECRDUYCJO-UHFFFAOYSA-N
MW1981.06 g/mol
LogP20.51
Rot. Bonds34

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-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[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-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 160809353) has the molecular formula C102H97F8N27O8 and a molecular weight of 1981.06 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-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[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-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID160809353
Molecular FormulaC102H97F8N27O8
Molecular Weight1981.06 g/mol
Exact Mass1979.79
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-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)cc1.C=CC(=O)NCc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1.C=CC(=O)Nc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)cc1.C=CC(=O)Nc1cccc(Nc2nc(NC3CCCN(C(C)=O)C3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccnc3)ncc2F)c1
InChIInChI=1S/C22H20F3N5O2.C21H18F3N5O2.C21H21N5O.C20H23FN6O2.C18H15FN6O/c1-3-19(31)26-12-14-7-9-15(10-8-14)28-20-18(22(23,24)25)13-27-21(30-20)29-16-5-4-6-17(11-16)32-2;1-3-18(30)26-13-7-9-14(10-8-13)27-19-17(21(22,23)24)12-25-20(29-19)28-15-5-4-6-16(11-15)31-2;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;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/h3-11,13H,1,12H2,2H3,(H,26,31)(H2,27,28,29,30);3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29);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);2-11H,1H2,(H,22,26)(H2,21,23,24,25)
InChIKeySECOKECRDUYCJO-UHFFFAOYSA-N
XLogP20.51
TPSA446.36 Ų
H-Bond Donors15
H-Bond Acceptors29
Rotatable Bonds34
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001981.06
LogP ≤ 520.51
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1029

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-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[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
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
N-[5-(4-acetylpiperazin-1-yl)-2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-N-methylpropanamide
CID 118121475
4-[4-(3-methoxyanilino)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 145950255
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)-n-isopropyl-n-methylpiperazine-1-carboxamide
CID 66610599
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)-N,N-dimethylpiperazine-1-carboxamide
CID 66611087
Tert-butyl 4-(1-(5-(4-(bis(4-methoxybenzyl)amino)-6-methyl-1,3,5-triazin-2-yl)-6-(5-fluoro-6-methoxypyridin-3-ylamino)pyridin-3-yl)-2,2,2-trifluoroethyl)piperazine-1-carboxylate
CID 66612100
4-[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]-2,2,2-trifluoroethyl]piperazine-1-carboxylic acid
CID 68516427
N-[3-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-4-fluorophenyl]prop-2-enamide
CID 71478951
4-(5-(1-amino-2,2,2-trifluoroethyl)-2-(6-methoxypyridin-3-ylamino)pyridin-3-yl)-N,N-bis(4-methoxybenzyl)-6-methyl-1,3,5-triazin-2-amine 4-(5-(1-chloro-2,2,2-trifluoroethyl)-2-(6-methoxypyridin-3-ylamino)pyridin-3-yl)-N,N-bis(4-methoxybenzyl)-6-methyl-1,3,5-triazin-2-amine
CID 86647073

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-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[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-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 160809353) 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-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[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-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[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-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)NCc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)cc1.C=CC(=O)NCc1ccc(Nc2nc(Nc3ccccc3)ncc2C)cc1.C=CC(=O)Nc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)cc1.C=CC(=O)Nc1cccc(Nc2nc(NC3CCCN(C(C)=O)C3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccnc3)ncc2F)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-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is SECOKECRDUYCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2.C21H18F3N5O2.C21H21N5O.C20H23FN6O2.C18H15FN6O/c1-3-19(31)26-12-14-7-9-15(10-8-14)28-20-18(22(23,24)25)13-27-21(30-20)29-16-5-4-6-17(11-16)32-2;1-3-18(30)26-13-7-9-14(10-8-13)27-19-17(21(22,23)24)12-25-20(29-19)28-15-5-4-6-16(11-15)31-2;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;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/h3-11,13H,1,12H2,2H3,(H,26,31)(H2,27,28,29,30);3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29);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);2-11H,1H2,(H,22,26)(H2,21,23,24,25).
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-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[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-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1981.06 g/mol, XLogP of 20.51, 34 rotatable bonds, 15 hydrogen bond donors, and 29 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-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 160809353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).