2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid

C25H25ClF3N7O3 — CID 70674070

IUPAC2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid
SMILESCc1nc(Nc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc(N2CCN(CC(=O)O)CC2)n1
InChIInChI=1S/C25H25ClF3N7O3/c1-15-30-21(13-22(31-15)36-10-8-35(9-11-36)14-23(37)38)32-16-2-4-17(5-3-16)33-24(39)34-18-6-7-20(26)19(12-18)25(27,28)29/h2-7,12-13H,8-11,14H2,1H3,(H,37,38)(H,30,31,32)(H2,33,34,39)
InChIKeyZWCCXOOBENWGDJ-UHFFFAOYSA-N
MW563.97 g/mol
LogP5.05
Rot. Bonds7

About 2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid

2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid (PubChem CID 70674070) has the molecular formula C25H25ClF3N7O3 and a molecular weight of 563.97 g/mol. Its IUPAC name is 2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid
PubChem CID70674070
Molecular FormulaC25H25ClF3N7O3
Molecular Weight563.97 g/mol
Exact Mass563.17
IUPAC Name2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid
SMILESCc1nc(Nc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc(N2CCN(CC(=O)O)CC2)n1
InChIInChI=1S/C25H25ClF3N7O3/c1-15-30-21(13-22(31-15)36-10-8-35(9-11-36)14-23(37)38)32-16-2-4-17(5-3-16)33-24(39)34-18-6-7-20(26)19(12-18)25(27,28)29/h2-7,12-13H,8-11,14H2,1H3,(H,37,38)(H,30,31,32)(H2,33,34,39)
InChIKeyZWCCXOOBENWGDJ-UHFFFAOYSA-N
XLogP5.05
TPSA122.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.97
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[(6-Chloro-2-methylpyrimidin-4-yl)amino]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 70674520
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
CID 70674636
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea
CID 70674989
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
CID 70675217
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[3-[methyl-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea
CID 70675477
2-N-(3-chloro-4-methylphenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 44524008
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 44524010
2-N-(4-chloro-2-methylphenyl)-4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 44524026
N-[4-[4-chloro-3-(trifluoromethyl)anilino]quinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 145949862
N-[4-[4-chloro-3-(trifluoromethyl)anilino]quinazolin-6-yl]-2-piperidin-1-ylacetamide
CID 145952781
N-[4-[4-chloro-3-(trifluoromethyl)anilino]quinazolin-6-yl]-2-morpholin-4-ylacetamide
CID 145959028
1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-((4-methyl-6-morpholinopyrimidin-2-yl)methyl)urea
CID 71807465

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid (CID 70674070) is 2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid is Cc1nc(Nc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc(N2CCN(CC(=O)O)CC2)n1.
What is the InChIKey of 2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid?
The InChIKey is ZWCCXOOBENWGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N7O3/c1-15-30-21(13-22(31-15)36-10-8-35(9-11-36)14-23(37)38)32-16-2-4-17(5-3-16)33-24(39)34-18-6-7-20(26)19(12-18)25(27,28)29/h2-7,12-13H,8-11,14H2,1H3,(H,37,38)(H,30,31,32)(H2,33,34,39).
What are the key properties of 2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid?
2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid has a molecular weight of 563.97 g/mol, XLogP of 5.05, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]anilino]-2-methylpyrimidin-4-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 70674070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).