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

C33H32Cl2N6O2 — CID 71455552

IUPACtert-butyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C33H32Cl2N6O2/c1-32(2,3)43-31(42)39-33(22-9-5-4-6-10-22)17-19-40(20-18-33)29-27-30(37-21-36-29)41(24-15-13-23(34)14-16-24)28(38-27)25-11-7-8-12-26(25)35/h4-16,21H,17-20H2,1-3H3,(H,39,42)
InChIKeyDUEDSPYMVNBUKD-UHFFFAOYSA-N
MW615.57 g/mol
LogP7.81
Rot. Bonds5

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

tert-butyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]carbamate (PubChem CID 71455552) has the molecular formula C33H32Cl2N6O2 and a molecular weight of 615.57 g/mol. Its IUPAC name is tert-butyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]carbamate
PubChem CID71455552
Molecular FormulaC33H32Cl2N6O2
Molecular Weight615.57 g/mol
Exact Mass614.20
IUPAC Nametert-butyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C33H32Cl2N6O2/c1-32(2,3)43-31(42)39-33(22-9-5-4-6-10-22)17-19-40(20-18-33)29-27-30(37-21-36-29)41(24-15-13-23(34)14-16-24)28(38-27)25-11-7-8-12-26(25)35/h4-16,21H,17-20H2,1-3H3,(H,39,42)
InChIKeyDUEDSPYMVNBUKD-UHFFFAOYSA-N
XLogP7.81
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.57
LogP ≤ 57.81
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]-4-phenylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]carbamate (CID 71455552) is tert-butyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1(c2ccccc2)CCN(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]-4-phenylpiperidin-4-yl]carbamate?
The InChIKey is DUEDSPYMVNBUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl2N6O2/c1-32(2,3)43-31(42)39-33(22-9-5-4-6-10-22)17-19-40(20-18-33)29-27-30(37-21-36-29)41(24-15-13-23(34)14-16-24)28(38-27)25-11-7-8-12-26(25)35/h4-16,21H,17-20H2,1-3H3,(H,39,42).
What are the key properties of tert-butyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]carbamate has a molecular weight of 615.57 g/mol, XLogP of 7.81, 5 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]-4-phenylpiperidin-4-yl]carbamate is sourced from PubChem (CID 71455552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).