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

C27H28Cl2N6O2 — CID 71457343

IUPACtert-butyl 4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H28Cl2N6O2/c1-27(2,3)37-26(36)34-14-12-18(13-15-34)32-23-22-25(31-16-30-23)35(19-10-8-17(28)9-11-19)24(33-22)20-6-4-5-7-21(20)29/h4-11,16,18H,12-15H2,1-3H3,(H,30,31,32)
InChIKeyNSNQHMACSLZVFE-UHFFFAOYSA-N
MW539.47 g/mol
LogP6.60
Rot. Bonds4

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

tert-butyl 4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate (PubChem CID 71457343) has the molecular formula C27H28Cl2N6O2 and a molecular weight of 539.47 g/mol. Its IUPAC name is tert-butyl 4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate
PubChem CID71457343
Molecular FormulaC27H28Cl2N6O2
Molecular Weight539.47 g/mol
Exact Mass538.17
IUPAC Nametert-butyl 4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H28Cl2N6O2/c1-27(2,3)37-26(36)34-14-12-18(13-15-34)32-23-22-25(31-16-30-23)35(19-10-8-17(28)9-11-19)24(33-22)20-6-4-5-7-21(20)29/h4-11,16,18H,12-15H2,1-3H3,(H,30,31,32)
InChIKeyNSNQHMACSLZVFE-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate (CID 71457343) is tert-butyl 4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate?
The InChIKey is NSNQHMACSLZVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N6O2/c1-27(2,3)37-26(36)34-14-12-18(13-15-34)32-23-22-25(31-16-30-23)35(19-10-8-17(28)9-11-19)24(33-22)20-6-4-5-7-21(20)29/h4-11,16,18H,12-15H2,1-3H3,(H,30,31,32).
What are the key properties of tert-butyl 4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[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 4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 71457343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).