methyl 2-[4-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-5-yl]phenyl]cyclohexyl]acetate

C25H25F3N4O2 — CID 66615828

IUPACmethyl 2-[4-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-5-yl]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(-c3cnc(Nc4ccc(C(F)(F)F)nc4)nc3)cc2)CC1
InChIInChI=1S/C25H25F3N4O2/c1-34-23(33)12-16-2-4-17(5-3-16)18-6-8-19(9-7-18)20-13-30-24(31-14-20)32-21-10-11-22(29-15-21)25(26,27)28/h6-11,13-17H,2-5,12H2,1H3,(H,30,31,32)
InChIKeyZMYZMHJXALVLPJ-UHFFFAOYSA-N
MW470.50 g/mol
LogP6.14
Rot. Bonds6

About methyl 2-[4-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-5-yl]phenyl]cyclohexyl]acetate

methyl 2-[4-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-5-yl]phenyl]cyclohexyl]acetate (PubChem CID 66615828) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is methyl 2-[4-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-5-yl]phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-5-yl]phenyl]cyclohexyl]acetate
PubChem CID66615828
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Namemethyl 2-[4-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-5-yl]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(-c3cnc(Nc4ccc(C(F)(F)F)nc4)nc3)cc2)CC1
InChIInChI=1S/C25H25F3N4O2/c1-34-23(33)12-16-2-4-17(5-3-16)18-6-8-19(9-7-18)20-13-30-24(31-14-20)32-21-10-11-22(29-15-21)25(26,27)28/h6-11,13-17H,2-5,12H2,1H3,(H,30,31,32)
InChIKeyZMYZMHJXALVLPJ-UHFFFAOYSA-N
XLogP6.14
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-5-yl]phenyl]cyclohexyl]acetate with MolForge

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Related Compounds

Lcq908
CID 53387035
(+)-6-(4-{[3-(2-Cyano-acetylamino)-4-methyl-pyridin-2-ylamino]-methyl}-phenyl)-cyclohex-3-enecarboxylic acid methyl ester
CID 11281533
2-methyl-2-(4-(2-(piperidin-1-yl)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-ylamino)phenyl)propanoic acid
CID 52943954
(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-6-[(4-methylpyrimidin-2-yl)amino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 145386418
US10251893, Cpd 123
CID 46926660
N-(5-(4-acetylpiperazin-1-yl)pyridin-2-yl)-2-(4-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)phenyl)acetamide
CID 58447882
2-(2-(2-(2-((4-(Piperazin-1-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164480
2-(2-(2-(2-((4-(4-Methylpiperazin-1-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164481
2-(2-(2-(2-((4-(Piperidin-3-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164586
2-(2-(2-(2-((4-(1-Methylpiperidin-3-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164587
2-(2-(2-(2-((4-(4-Ethylpiperazin-1-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164589
2-(2-(2-(2-((4-(Piperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164696

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-5-yl]phenyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-5-yl]phenyl]cyclohexyl]acetate (CID 66615828) is methyl 2-[4-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-5-yl]phenyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-5-yl]phenyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-5-yl]phenyl]cyclohexyl]acetate is COC(=O)CC1CCC(c2ccc(-c3cnc(Nc4ccc(C(F)(F)F)nc4)nc3)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-5-yl]phenyl]cyclohexyl]acetate?
The InChIKey is ZMYZMHJXALVLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c1-34-23(33)12-16-2-4-17(5-3-16)18-6-8-19(9-7-18)20-13-30-24(31-14-20)32-21-10-11-22(29-15-21)25(26,27)28/h6-11,13-17H,2-5,12H2,1H3,(H,30,31,32).
What are the key properties of methyl 2-[4-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-5-yl]phenyl]cyclohexyl]acetate?
methyl 2-[4-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-5-yl]phenyl]cyclohexyl]acetate has a molecular weight of 470.50 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]pyrimidin-5-yl]phenyl]cyclohexyl]acetate is sourced from PubChem (CID 66615828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).