1-tert-butyl-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]urea

C33H33Cl2N7O — CID 71450189

IUPAC1-tert-butyl-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]urea
SMILESCC(C)(C)NC(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C33H33Cl2N7O/c1-32(2,3)39-31(43)40-33(22-9-5-4-6-10-22)17-19-41(20-18-33)29-27-30(37-21-36-29)42(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,(H2,39,40,43)
InChIKeyOZQOPTUHOUIUGL-UHFFFAOYSA-N
MW614.58 g/mol
LogP7.38
Rot. Bonds5

About 1-tert-butyl-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]urea

1-tert-butyl-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]urea (PubChem CID 71450189) has the molecular formula C33H33Cl2N7O and a molecular weight of 614.58 g/mol. Its IUPAC name is 1-tert-butyl-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]urea
PubChem CID71450189
Molecular FormulaC33H33Cl2N7O
Molecular Weight614.58 g/mol
Exact Mass613.21
IUPAC Name1-tert-butyl-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]urea
SMILESCC(C)(C)NC(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C33H33Cl2N7O/c1-32(2,3)39-31(43)40-33(22-9-5-4-6-10-22)17-19-41(20-18-33)29-27-30(37-21-36-29)42(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,(H2,39,40,43)
InChIKeyOZQOPTUHOUIUGL-UHFFFAOYSA-N
XLogP7.38
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.58
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]urea?
The IUPAC name of 1-tert-butyl-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]urea (CID 71450189) is 1-tert-butyl-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]urea is CC(C)(C)NC(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-tert-butyl-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]urea?
The InChIKey is OZQOPTUHOUIUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2N7O/c1-32(2,3)39-31(43)40-33(22-9-5-4-6-10-22)17-19-41(20-18-33)29-27-30(37-21-36-29)42(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,(H2,39,40,43).
What are the key properties of 1-tert-butyl-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]urea?
1-tert-butyl-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]urea has a molecular weight of 614.58 g/mol, XLogP of 7.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]urea is sourced from PubChem (CID 71450189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).