N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-6-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide

C25H25F3N6O2 — CID 118361564

IUPACN-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-6-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cc(OC(F)(F)F)nc(Nc3cccc(N4CCN(C)CC4)c3)n2)c1
InChIInChI=1S/C25H25F3N6O2/c1-3-22(35)29-18-7-4-6-17(14-18)21-16-23(36-25(26,27)28)32-24(31-21)30-19-8-5-9-20(15-19)34-12-10-33(2)11-13-34/h3-9,14-16H,1,10-13H2,2H3,(H,29,35)(H,30,31,32)
InChIKeyODCLZESOKZUUIL-UHFFFAOYSA-N
MW498.51 g/mol
LogP4.66
Rot. Bonds7

About N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-6-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide

N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-6-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 118361564) has the molecular formula C25H25F3N6O2 and a molecular weight of 498.51 g/mol. Its IUPAC name is N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-6-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-6-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID118361564
Molecular FormulaC25H25F3N6O2
Molecular Weight498.51 g/mol
Exact Mass498.20
IUPAC NameN-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-6-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cc(OC(F)(F)F)nc(Nc3cccc(N4CCN(C)CC4)c3)n2)c1
InChIInChI=1S/C25H25F3N6O2/c1-3-22(35)29-18-7-4-6-17(14-18)21-16-23(36-25(26,27)28)32-24(31-21)30-19-8-5-9-20(15-19)34-12-10-33(2)11-13-34/h3-9,14-16H,1,10-13H2,2H3,(H,29,35)(H,30,31,32)
InChIKeyODCLZESOKZUUIL-UHFFFAOYSA-N
XLogP4.66
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[6-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361655
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118354491
N-[3-[6-cyano-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361399
N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 154987292
N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide
CID 134511887
N-[3-cyano-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 123487357
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361754
8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 162105137
N-[3-[6-amino-2-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-5-methanimidoylpyrimidin-4-yl]phenyl]prop-2-enamide
CID 144601982
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 162658060
N-[3-[3-(3-fluoroanilino)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361623

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-6-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-6-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide (CID 118361564) is N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-6-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-6-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-6-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cc(OC(F)(F)F)nc(Nc3cccc(N4CCN(C)CC4)c3)n2)c1.
What is the InChIKey of N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-6-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is ODCLZESOKZUUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O2/c1-3-22(35)29-18-7-4-6-17(14-18)21-16-23(36-25(26,27)28)32-24(31-21)30-19-8-5-9-20(15-19)34-12-10-33(2)11-13-34/h3-9,14-16H,1,10-13H2,2H3,(H,29,35)(H,30,31,32).
What are the key properties of N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-6-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide?
N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-6-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 498.51 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-6-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118361564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).