tert-butyl 4-[2-[[5-[2-cyano-9-methyl-8-(trifluoromethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate

C26H30F3N7O3 — CID 118053112

IUPACtert-butyl 4-[2-[[5-[2-cyano-9-methyl-8-(trifluoromethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
SMILESCc1cc(-c2nc(C#N)nc3c2nc(C(F)(F)F)n3C)cnc1OCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H30F3N7O3/c1-15-12-17(19-20-21(33-18(13-30)32-19)35(5)23(34-20)26(27,28)29)14-31-22(15)38-11-8-16-6-9-36(10-7-16)24(37)39-25(2,3)4/h12,14,16H,6-11H2,1-5H3
InChIKeyPKMZNYJUTRBTST-UHFFFAOYSA-N
MW545.57 g/mol
LogP5.04
Rot. Bonds5

About tert-butyl 4-[2-[[5-[2-cyano-9-methyl-8-(trifluoromethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[[5-[2-cyano-9-methyl-8-(trifluoromethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate (PubChem CID 118053112) has the molecular formula C26H30F3N7O3 and a molecular weight of 545.57 g/mol. Its IUPAC name is tert-butyl 4-[2-[[5-[2-cyano-9-methyl-8-(trifluoromethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[5-[2-cyano-9-methyl-8-(trifluoromethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
PubChem CID118053112
Molecular FormulaC26H30F3N7O3
Molecular Weight545.57 g/mol
Exact Mass545.24
IUPAC Nametert-butyl 4-[2-[[5-[2-cyano-9-methyl-8-(trifluoromethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
SMILESCc1cc(-c2nc(C#N)nc3c2nc(C(F)(F)F)n3C)cnc1OCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H30F3N7O3/c1-15-12-17(19-20-21(33-18(13-30)32-19)35(5)23(34-20)26(27,28)29)14-31-22(15)38-11-8-16-6-9-36(10-7-16)24(37)39-25(2,3)4/h12,14,16H,6-11H2,1-5H3
InChIKeyPKMZNYJUTRBTST-UHFFFAOYSA-N
XLogP5.04
TPSA119.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[2-[[5-[2-cyano-9-methyl-8-(trifluoromethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-[[5-[2-cyano-9-(oxolan-3-ylmethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 118053119
tert-butyl 4-[2-[[5-[2-cyano-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 118053114
tert-butyl 4-[2-[4-[2-cyano-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate
CID 118053087
tert-butyl 4-[2-[[5-(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 118053060
methane;6-[5-methyl-6-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-pyridinyl]-9-(oxolan-3-ylmethyl)purine-2-carbonitrile
CID 158463371
9-methyl-6-[6-[2-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]purine-2-carbonitrile
CID 126962089
tert-butyl 4-[2-[[5-(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-3-methyl-2-pyridinyl]oxy]ethoxy]piperidine-1-carboxylate
CID 118053159
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
tert-butyl 4-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 71634340
4-[3-methyl-4-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]phenyl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 118053265
tert-butyl 4-[2-[4-[7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate
CID 146744548
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[5-[2-cyano-9-methyl-8-(trifluoromethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[5-[2-cyano-9-methyl-8-(trifluoromethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate (CID 118053112) is tert-butyl 4-[2-[[5-[2-cyano-9-methyl-8-(trifluoromethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[5-[2-cyano-9-methyl-8-(trifluoromethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[5-[2-cyano-9-methyl-8-(trifluoromethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate is Cc1cc(-c2nc(C#N)nc3c2nc(C(F)(F)F)n3C)cnc1OCCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[[5-[2-cyano-9-methyl-8-(trifluoromethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
The InChIKey is PKMZNYJUTRBTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O3/c1-15-12-17(19-20-21(33-18(13-30)32-19)35(5)23(34-20)26(27,28)29)14-31-22(15)38-11-8-16-6-9-36(10-7-16)24(37)39-25(2,3)4/h12,14,16H,6-11H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[[5-[2-cyano-9-methyl-8-(trifluoromethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[[5-[2-cyano-9-methyl-8-(trifluoromethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate has a molecular weight of 545.57 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[5-[2-cyano-9-methyl-8-(trifluoromethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 118053112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).