N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C27H27F3N6O4 — CID 57336240

IUPACN-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C27H27F3N6O4/c1-4-24(38)32-18-6-5-7-20(14-18)40-25-21(27(28,29)30)16-31-26(34-25)33-22-9-8-19(15-23(22)39-3)36-12-10-35(11-13-36)17(2)37/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,38)(H,31,33,34)
InChIKeyBKGAQRNSVMXWHB-UHFFFAOYSA-N
MW556.55 g/mol
LogP4.83
Rot. Bonds8

About N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 57336240) has the molecular formula C27H27F3N6O4 and a molecular weight of 556.55 g/mol. Its IUPAC name is N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID57336240
Molecular FormulaC27H27F3N6O4
Molecular Weight556.55 g/mol
Exact Mass556.20
IUPAC NameN-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C27H27F3N6O4/c1-4-24(38)32-18-6-5-7-20(14-18)40-25-21(27(28,29)30)16-31-26(34-25)33-22-9-8-19(15-23(22)39-3)36-12-10-35(11-13-36)17(2)37/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,38)(H,31,33,34)
InChIKeyBKGAQRNSVMXWHB-UHFFFAOYSA-N
XLogP4.83
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.55
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Rociletinib
CID 57335384
R-343
CID 10344820
WZ-4002
CID 44607530
N-(3-((5-Chloro-2-((2-methoxy-4-(4-methyl-1-piperazinyl)phenyl)amino)-4-pyrimidinyl)oxy)phenyl)propanamide
CID 72200024
WZ-3146
CID 44607360
Mps1-IN-2
CID 44968267
Jak3-IN-1
CID 92042864
Dclk1-IN-1
CID 134457640
N-(3-(2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8(7H)-yl)phenyl)acrylamide
CID 72201501
N-(2-(2-(2-Methoxy-4-morpholinophenylamino)-5-fluoropyrimidin-4-ylamino)phenyl)methanesulfonamide
CID 44252884
N-[2-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 132819862
8-ethyl-2-{[3-(1,1,2,2-tetrafluoroethoxy)phenyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330209

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 57336240) is N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is BKGAQRNSVMXWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O4/c1-4-24(38)32-18-6-5-7-20(14-18)40-25-21(27(28,29)30)16-31-26(34-25)33-22-9-8-19(15-23(22)39-3)36-12-10-35(11-13-36)17(2)37/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,38)(H,31,33,34).
What are the key properties of N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 556.55 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 57336240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).