tert-butyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate

C27H28Cl2N6O2 — CID 71459192

IUPACtert-butyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H28Cl2N6O2/c1-27(2,3)37-26(36)32-18-12-14-34(15-13-18)24-22-25(31-16-30-24)35(19-10-8-17(28)9-11-19)23(33-22)20-6-4-5-7-21(20)29/h4-11,16,18H,12-15H2,1-3H3,(H,32,36)
InChIKeyMOLFFFRLZHZCTJ-UHFFFAOYSA-N
MW539.47 g/mol
LogP6.28
Rot. Bonds4

About tert-butyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate (PubChem CID 71459192) has the molecular formula C27H28Cl2N6O2 and a molecular weight of 539.47 g/mol. Its IUPAC name is tert-butyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
PubChem CID71459192
Molecular FormulaC27H28Cl2N6O2
Molecular Weight539.47 g/mol
Exact Mass538.17
IUPAC Nametert-butyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H28Cl2N6O2/c1-27(2,3)37-26(36)32-18-12-14-34(15-13-18)24-22-25(31-16-30-24)35(19-10-8-17(28)9-11-19)23(33-22)20-6-4-5-7-21(20)29/h4-11,16,18H,12-15H2,1-3H3,(H,32,36)
InChIKeyMOLFFFRLZHZCTJ-UHFFFAOYSA-N
XLogP6.28
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 ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate (CID 71459192) is tert-butyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate?
The InChIKey is MOLFFFRLZHZCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N6O2/c1-27(2,3)37-26(36)32-18-12-14-34(15-13-18)24-22-25(31-16-30-24)35(19-10-8-17(28)9-11-19)23(33-22)20-6-4-5-7-21(20)29/h4-11,16,18H,12-15H2,1-3H3,(H,32,36).
What are the key properties of tert-butyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate has a molecular weight of 539.47 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 71459192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).