tert-butyl (3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate

C27H28Cl2N6O2 — CID 71450192

IUPACtert-butyl (3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)C1
InChIInChI=1S/C27H28Cl2N6O2/c1-27(2,3)37-26(36)34-14-6-7-18(15-34)32-23-22-25(31-16-30-23)35(19-12-10-17(28)11-13-19)24(33-22)20-8-4-5-9-21(20)29/h4-5,8-13,16,18H,6-7,14-15H2,1-3H3,(H,30,31,32)/t18-/m0/s1
InChIKeyNFMUWTNPLALYOT-SFHVURJKSA-N
MW539.47 g/mol
LogP6.60
Rot. Bonds4

About tert-butyl (3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate (PubChem CID 71450192) has the molecular formula C27H28Cl2N6O2 and a molecular weight of 539.47 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate
PubChem CID71450192
Molecular FormulaC27H28Cl2N6O2
Molecular Weight539.47 g/mol
Exact Mass538.17
IUPAC Nametert-butyl (3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)C1
InChIInChI=1S/C27H28Cl2N6O2/c1-27(2,3)37-26(36)34-14-6-7-18(15-34)32-23-22-25(31-16-30-23)35(19-12-10-17(28)11-13-19)24(33-22)20-8-4-5-9-21(20)29/h4-5,8-13,16,18H,6-7,14-15H2,1-3H3,(H,30,31,32)/t18-/m0/s1
InChIKeyNFMUWTNPLALYOT-SFHVURJKSA-N
XLogP6.60
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.47
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

1-(9-(4-chlorophenyl)-8-(2-chlorophenyl)-9H-purin-6-yl)-4-ethylaminopiperidine-4-carboxylic acid amide
CID 10052040
Diphenyl purine derivative 2
CID 72713199
Otenabant hydrochloride
CID 16223963
Diphenyl purine derivative 4
CID 72712999
Diphenyl purine derivative 5
CID 72713196
Diphenyl purine derivative 3
CID 72713197
9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(piperidin-1-yl)-9H-purine
CID 25190877
Diphenyl purine derivative 1
CID 71714624
N-Desethyl otenabant
CID 10480380
9-(4-chlorophenyl)-N-cyclohexyl-8-(2,4-dichlorophenyl)-9H-purin-6-amine
CID 25190876
8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-(piperidin-1-yl)-9H-purine
CID 25190878
N-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-piperidinyl]benzamide
CID 71455551

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate (CID 71450192) is tert-butyl (3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate?
The InChIKey is NFMUWTNPLALYOT-SFHVURJKSA-N. The full InChI is InChI=1S/C27H28Cl2N6O2/c1-27(2,3)37-26(36)34-14-6-7-18(15-34)32-23-22-25(31-16-30-23)35(19-12-10-17(28)11-13-19)24(33-22)20-8-4-5-9-21(20)29/h4-5,8-13,16,18H,6-7,14-15H2,1-3H3,(H,30,31,32)/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate has a molecular weight of 539.47 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 71450192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).