cis-(1R,2S)-2-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexan-1-ol

C23H33F3N4O — CID 165008683

IUPACcis-(1R,2S)-2-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexan-1-ol
SMILESCCN(CC1CCC(C(F)(F)F)CC1)c1ncnc2c1ccn2C[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C23H33F3N4O/c1-2-29(13-16-7-9-18(10-8-16)23(24,25)26)21-19-11-12-30(22(19)28-15-27-21)14-17-5-3-4-6-20(17)31/h11-12,15-18,20,31H,2-10,13-14H2,1H3/t16?,17-,18?,20+/m0/s1
InChIKeyKRAOCVDDIHZLBQ-PAQOUXTFSA-N
MW438.54 g/mol
LogP5.18
Rot. Bonds6

About cis-(1R,2S)-2-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexan-1-ol

cis-(1R,2S)-2-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexan-1-ol (PubChem CID 165008683) has the molecular formula C23H33F3N4O and a molecular weight of 438.54 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexan-1-ol
PubChem CID165008683
Molecular FormulaC23H33F3N4O
Molecular Weight438.54 g/mol
Exact Mass438.26
IUPAC Namecis-(1R,2S)-2-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexan-1-ol
SMILESCCN(CC1CCC(C(F)(F)F)CC1)c1ncnc2c1ccn2C[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C23H33F3N4O/c1-2-29(13-16-7-9-18(10-8-16)23(24,25)26)21-19-11-12-30(22(19)28-15-27-21)14-17-5-3-4-6-20(17)31/h11-12,15-18,20,31H,2-10,13-14H2,1H3/t16?,17-,18?,20+/m0/s1
InChIKeyKRAOCVDDIHZLBQ-PAQOUXTFSA-N
XLogP5.18
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cis-(1R,2S)-2-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexan-1-ol with MolForge

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Related Compounds

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-[cyclohexylmethyl(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;methane
CID 156872317
2-[4-[[4-[ethyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;trifluoromethylcyclohexane
CID 156872287
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-[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-[(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-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872275
2-[(3R)-4-[[4-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872134
1-[(3R)-4-[[4-[ethyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one
CID 167568110
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-[4-[[4-[(4-cyanophenyl)methyl-ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide
CID 156872050
(3R,4R)-1-benzyl-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol
CID 175842447

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexan-1-ol?
The IUPAC name of cis-(1R,2S)-2-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexan-1-ol (CID 165008683) is cis-(1R,2S)-2-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexan-1-ol.
What is the SMILES notation for cis-(1R,2S)-2-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexan-1-ol?
The canonical SMILES for cis-(1R,2S)-2-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexan-1-ol is CCN(CC1CCC(C(F)(F)F)CC1)c1ncnc2c1ccn2C[C@@H]1CCCC[C@H]1O.
What is the InChIKey of cis-(1R,2S)-2-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexan-1-ol?
The InChIKey is KRAOCVDDIHZLBQ-PAQOUXTFSA-N. The full InChI is InChI=1S/C23H33F3N4O/c1-2-29(13-16-7-9-18(10-8-16)23(24,25)26)21-19-11-12-30(22(19)28-15-27-21)14-17-5-3-4-6-20(17)31/h11-12,15-18,20,31H,2-10,13-14H2,1H3/t16?,17-,18?,20+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexan-1-ol?
cis-(1R,2S)-2-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexan-1-ol has a molecular weight of 438.54 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclohexan-1-ol is sourced from PubChem (CID 165008683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).