tert-butyl 2-[4-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]cyclohexyl]acetate

C36H47F3N6O3 — CID 58324726

IUPACtert-butyl 2-[4-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)CC1CCC(NC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5OC(F)(F)F)ncc2C#N)(C4)C3)CC1
InChIInChI=1S/C36H47F3N6O3/c1-34(2,3)48-30(46)14-22-8-10-28(11-9-22)44-31-25-12-23-13-26(31)17-35(15-23,16-25)21-43-32-27(18-40)20-42-33(45-32)41-19-24-6-4-5-7-29(24)47-36(37,38)39/h4-7,20,22-23,25-26,28,31,44H,8-17,19,21H2,1-3H3,(H2,41,42,43,45)/t22?,23?,25-,26+,28?,31?,35?
InChIKeyJCCFWKQXITXNKA-PSQZBVQKSA-N
MW668.81 g/mol
LogP7.35
Rot. Bonds11

About tert-butyl 2-[4-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]cyclohexyl]acetate

tert-butyl 2-[4-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]cyclohexyl]acetate (PubChem CID 58324726) has the molecular formula C36H47F3N6O3 and a molecular weight of 668.81 g/mol. Its IUPAC name is tert-butyl 2-[4-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]cyclohexyl]acetate
PubChem CID58324726
Molecular FormulaC36H47F3N6O3
Molecular Weight668.81 g/mol
Exact Mass668.37
IUPAC Nametert-butyl 2-[4-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)CC1CCC(NC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5OC(F)(F)F)ncc2C#N)(C4)C3)CC1
InChIInChI=1S/C36H47F3N6O3/c1-34(2,3)48-30(46)14-22-8-10-28(11-9-22)44-31-25-12-23-13-26(31)17-35(15-23,16-25)21-43-32-27(18-40)20-42-33(45-32)41-19-24-6-4-5-7-29(24)47-36(37,38)39/h4-7,20,22-23,25-26,28,31,44H,8-17,19,21H2,1-3H3,(H2,41,42,43,45)/t22?,23?,25-,26+,28?,31?,35?
InChIKeyJCCFWKQXITXNKA-PSQZBVQKSA-N
XLogP7.35
TPSA121.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.81
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[4-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]cyclohexyl]acetate with MolForge

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Related Compounds

4-[[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexane-1-carboxamide
CID 58325080
4-[[(3R,5S)-4-(benzylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58325191
tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 58325023
N-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]methanesulfonamide
CID 143949226
4-[[(3S,5S)-4-piperidin-1-yl-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 46182011
4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58324771
1-[(1R,3S)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]pyrrolidine-2-carboxylic acid
CID 67182783
4-[[(3S,5R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58324864
4-[[(3S,5R)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
CID 58324739
tert-butyl N-[3-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclobutyl]carbamate
CID 58324752
4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[(4-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
CID 58325375
4-[[(3R,5S)-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonitrile
CID 88940265

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]cyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[4-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]cyclohexyl]acetate (CID 58324726) is tert-butyl 2-[4-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]cyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]cyclohexyl]acetate is CC(C)(C)OC(=O)CC1CCC(NC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5OC(F)(F)F)ncc2C#N)(C4)C3)CC1.
What is the InChIKey of tert-butyl 2-[4-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]cyclohexyl]acetate?
The InChIKey is JCCFWKQXITXNKA-PSQZBVQKSA-N. The full InChI is InChI=1S/C36H47F3N6O3/c1-34(2,3)48-30(46)14-22-8-10-28(11-9-22)44-31-25-12-23-13-26(31)17-35(15-23,16-25)21-43-32-27(18-40)20-42-33(45-32)41-19-24-6-4-5-7-29(24)47-36(37,38)39/h4-7,20,22-23,25-26,28,31,44H,8-17,19,21H2,1-3H3,(H2,41,42,43,45)/t22?,23?,25-,26+,28?,31?,35?.
What are the key properties of tert-butyl 2-[4-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]cyclohexyl]acetate?
tert-butyl 2-[4-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]cyclohexyl]acetate has a molecular weight of 668.81 g/mol, XLogP of 7.35, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]cyclohexyl]acetate is sourced from PubChem (CID 58324726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).