N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

C81H86F7N21O11 — CID 161145025

IUPACN-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3OC(F)(F)F)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3OC(F)F)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC(F)F)ncc2C)c1
InChIInChI=1S/C27H28F3N7O4.C27H29F2N7O4.C27H29F2N7O3/c1-3-23(39)32-18-5-4-6-19(13-18)33-25-17(2)15-31-26(35-25)34-21-8-7-20(14-22(21)41-27(28,29)30)36-9-11-37(12-10-36)24(40)16-38;1-3-23(38)31-18-5-4-6-19(13-18)32-25-17(2)15-30-27(34-25)33-21-8-7-20(14-22(21)40-26(28)29)35-9-11-36(12-10-35)24(39)16-37;1-4-24(38)31-19-6-5-7-20(14-19)32-25-17(2)16-30-27(34-25)33-22-9-8-21(15-23(22)39-26(28)29)36-12-10-35(11-13-36)18(3)37/h3-8,13-15,38H,1,9-12,16H2,2H3,(H,32,39)(H2,31,33,34,35);3-8,13-15,26,37H,1,9-12,16H2,2H3,(H,31,38)(H2,30,32,33,34);4-9,14-16,26H,1,10-13H2,2-3H3,(H,31,38)(H2,30,32,33,34)
InChIKeyUNXWWBJAVBLHEX-UHFFFAOYSA-N
MW1662.70 g/mol
LogP12.24
Rot. Bonds28

About N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 161145025) has the molecular formula C81H86F7N21O11 and a molecular weight of 1662.70 g/mol. Its IUPAC name is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID161145025
Molecular FormulaC81H86F7N21O11
Molecular Weight1662.70 g/mol
Exact Mass1661.67
IUPAC NameN-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3OC(F)(F)F)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3OC(F)F)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC(F)F)ncc2C)c1
InChIInChI=1S/C27H28F3N7O4.C27H29F2N7O4.C27H29F2N7O3/c1-3-23(39)32-18-5-4-6-19(13-18)33-25-17(2)15-31-26(35-25)34-21-8-7-20(14-22(21)41-27(28,29)30)36-9-11-37(12-10-36)24(40)16-38;1-3-23(38)31-18-5-4-6-19(13-18)32-25-17(2)15-30-27(34-25)33-21-8-7-20(14-22(21)40-26(28)29)35-9-11-36(12-10-35)24(39)16-37;1-4-24(38)31-19-6-5-7-20(14-19)32-25-17(2)16-30-27(34-25)33-22-9-8-21(15-23(22)39-26(28)29)36-12-10-35(11-13-36)18(3)37/h3-8,13-15,38H,1,9-12,16H2,2H3,(H,32,39)(H2,31,33,34,35);3-8,13-15,26,37H,1,9-12,16H2,2H3,(H,31,38)(H2,30,32,33,34);4-9,14-16,26H,1,10-13H2,2-3H3,(H,31,38)(H2,30,32,33,34)
InChIKeyUNXWWBJAVBLHEX-UHFFFAOYSA-N
XLogP12.24
TPSA375.62 Ų
H-Bond Donors11
H-Bond Acceptors26
Rotatable Bonds28
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001662.70
LogP ≤ 512.24
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

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Related Compounds

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 158377575
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 160944810
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 159382838
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 67978331
tert-butyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]-1,4-diazepane-1-carboxylate
CID 67978324
N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-bromopyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 141482950
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylhexanamide
CID 135248396
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[(2-methoxy-6-piperazin-1-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 159110864
N-[3-[[2-[4-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118465000
N-[3-[[2-[2-methoxy-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 57335811
N-[3-[[2-[2-methoxy-4-(4-pentylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 172846448
[(1S)-1-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]propyl] formate
CID 145356547

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 161145025) is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3OC(F)(F)F)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3OC(F)F)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC(F)F)ncc2C)c1.
What is the InChIKey of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is UNXWWBJAVBLHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O4.C27H29F2N7O4.C27H29F2N7O3/c1-3-23(39)32-18-5-4-6-19(13-18)33-25-17(2)15-31-26(35-25)34-21-8-7-20(14-22(21)41-27(28,29)30)36-9-11-37(12-10-36)24(40)16-38;1-3-23(38)31-18-5-4-6-19(13-18)32-25-17(2)15-30-27(34-25)33-21-8-7-20(14-22(21)40-26(28)29)35-9-11-36(12-10-35)24(39)16-37;1-4-24(38)31-19-6-5-7-20(14-19)32-25-17(2)16-30-27(34-25)33-22-9-8-21(15-23(22)39-26(28)29)36-12-10-35(11-13-36)18(3)37/h3-8,13-15,38H,1,9-12,16H2,2H3,(H,32,39)(H2,31,33,34,35);3-8,13-15,26,37H,1,9-12,16H2,2H3,(H,31,38)(H2,30,32,33,34);4-9,14-16,26H,1,10-13H2,2-3H3,(H,31,38)(H2,30,32,33,34).
What are the key properties of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1662.70 g/mol, XLogP of 12.24, 28 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-(difluoromethoxy)-4-[4-(2-hydroxyacetyl)piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 161145025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).