2-[4-[[4-[ethyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;trifluoromethylcyclohexane

C24H37F3N6O — CID 156872287

IUPAC2-[4-[[4-[ethyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;trifluoromethylcyclohexane
SMILESCCN(C)c1ncnc2c1ccn2CC1CCN(CC(N)=O)CC1.FC(F)(F)C1CCCCC1
InChIInChI=1S/C17H26N6O.C7H11F3/c1-3-21(2)16-14-6-9-23(17(14)20-12-19-16)10-13-4-7-22(8-5-13)11-15(18)24;8-7(9,10)6-4-2-1-3-5-6/h6,9,12-13H,3-5,7-8,10-11H2,1-2H3,(H2,18,24);6H,1-5H2
InChIKeyVHTHSIXXEGFFPI-UHFFFAOYSA-N
MW482.60 g/mol
LogP4.21
Rot. Bonds6

About 2-[4-[[4-[ethyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;trifluoromethylcyclohexane

2-[4-[[4-[ethyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;trifluoromethylcyclohexane (PubChem CID 156872287) has the molecular formula C24H37F3N6O and a molecular weight of 482.60 g/mol. Its IUPAC name is 2-[4-[[4-[ethyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;trifluoromethylcyclohexane.

Molecular Properties

Compound Name2-[4-[[4-[ethyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;trifluoromethylcyclohexane
PubChem CID156872287
Molecular FormulaC24H37F3N6O
Molecular Weight482.60 g/mol
Exact Mass482.30
IUPAC Name2-[4-[[4-[ethyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;trifluoromethylcyclohexane
SMILESCCN(C)c1ncnc2c1ccn2CC1CCN(CC(N)=O)CC1.FC(F)(F)C1CCCCC1
InChIInChI=1S/C17H26N6O.C7H11F3/c1-3-21(2)16-14-6-9-23(17(14)20-12-19-16)10-13-4-7-22(8-5-13)11-15(18)24;8-7(9,10)6-4-2-1-3-5-6/h6,9,12-13H,3-5,7-8,10-11H2,1-2H3,(H2,18,24);6H,1-5H2
InChIKeyVHTHSIXXEGFFPI-UHFFFAOYSA-N
XLogP4.21
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[4-[cyclohexylmethyl(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;methane
CID 156872317
2-[4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide
CID 156872050
cis-(1R,2S)-2-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexan-1-ol
CID 165008683
1-[4-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one
CID 165077153
2-[4-[[4-[ethyl-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872059
2-[(4S)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3,3-difluoropiperidin-1-yl]acetamide
CID 156871963
2-[(3R)-4-[[4-[ethyl-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156871990
2-[(3S,4S)-4-[[4-[ethyl-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 166026926
2-[(3R)-4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872063
2-[(3S,4S)-4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 166026933
2-[(3R,4R)-4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872058
2-[4-[[5-fluoro-4-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide
CID 156872012

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[ethyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;trifluoromethylcyclohexane?
The IUPAC name of 2-[4-[[4-[ethyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;trifluoromethylcyclohexane (CID 156872287) is 2-[4-[[4-[ethyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;trifluoromethylcyclohexane.
What is the SMILES notation for 2-[4-[[4-[ethyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;trifluoromethylcyclohexane?
The canonical SMILES for 2-[4-[[4-[ethyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;trifluoromethylcyclohexane is CCN(C)c1ncnc2c1ccn2CC1CCN(CC(N)=O)CC1.FC(F)(F)C1CCCCC1.
What is the InChIKey of 2-[4-[[4-[ethyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;trifluoromethylcyclohexane?
The InChIKey is VHTHSIXXEGFFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O.C7H11F3/c1-3-21(2)16-14-6-9-23(17(14)20-12-19-16)10-13-4-7-22(8-5-13)11-15(18)24;8-7(9,10)6-4-2-1-3-5-6/h6,9,12-13H,3-5,7-8,10-11H2,1-2H3,(H2,18,24);6H,1-5H2.
What are the key properties of 2-[4-[[4-[ethyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;trifluoromethylcyclohexane?
2-[4-[[4-[ethyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;trifluoromethylcyclohexane has a molecular weight of 482.60 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[ethyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;trifluoromethylcyclohexane is sourced from PubChem (CID 156872287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).