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

C31H29Cl2N7O — CID 71457342

IUPAC1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-ethylurea
SMILESCCNC(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C31H29Cl2N7O/c1-2-34-30(41)38-31(21-8-4-3-5-9-21)16-18-39(19-17-31)28-26-29(36-20-35-28)40(23-14-12-22(32)13-15-23)27(37-26)24-10-6-7-11-25(24)33/h3-15,20H,2,16-19H2,1H3,(H2,34,38,41)
InChIKeyJLVAHQKGPMYULG-UHFFFAOYSA-N
MW586.53 g/mol
LogP6.60
Rot. Bonds6

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

1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-ethylurea (PubChem CID 71457342) has the molecular formula C31H29Cl2N7O and a molecular weight of 586.53 g/mol. Its IUPAC name is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-ethylurea
PubChem CID71457342
Molecular FormulaC31H29Cl2N7O
Molecular Weight586.53 g/mol
Exact Mass585.18
IUPAC Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-ethylurea
SMILESCCNC(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C31H29Cl2N7O/c1-2-34-30(41)38-31(21-8-4-3-5-9-21)16-18-39(19-17-31)28-26-29(36-20-35-28)40(23-14-12-22(32)13-15-23)27(37-26)24-10-6-7-11-25(24)33/h3-15,20H,2,16-19H2,1H3,(H2,34,38,41)
InChIKeyJLVAHQKGPMYULG-UHFFFAOYSA-N
XLogP6.60
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.53
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-ethylurea?
The IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-ethylurea (CID 71457342) is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-ethylurea.
What is the SMILES notation for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-ethylurea?
The canonical SMILES for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-ethylurea is CCNC(=O)NC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-ethylurea?
The InChIKey is JLVAHQKGPMYULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2N7O/c1-2-34-30(41)38-31(21-8-4-3-5-9-21)16-18-39(19-17-31)28-26-29(36-20-35-28)40(23-14-12-22(32)13-15-23)27(37-26)24-10-6-7-11-25(24)33/h3-15,20H,2,16-19H2,1H3,(H2,34,38,41).
What are the key properties of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-ethylurea?
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-ethylurea has a molecular weight of 586.53 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-ethylurea is sourced from PubChem (CID 71457342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).