1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]pentan-2-one

C33H31Cl2N5O — CID 159113090

IUPAC1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]pentan-2-one
SMILESCCCC(=O)CC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C33H31Cl2N5O/c1-2-8-26(41)21-33(23-9-4-3-5-10-23)17-19-39(20-18-33)31-29-32(37-22-36-31)40(25-15-13-24(34)14-16-25)30(38-29)27-11-6-7-12-28(27)35/h3-7,9-16,22H,2,8,17-21H2,1H3
InChIKeyZEMIDLARHFDKRV-UHFFFAOYSA-N
MW584.55 g/mol
LogP8.09
Rot. Bonds8

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

1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]pentan-2-one (PubChem CID 159113090) has the molecular formula C33H31Cl2N5O and a molecular weight of 584.55 g/mol. Its IUPAC name is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]pentan-2-one.

Molecular Properties

Compound Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]pentan-2-one
PubChem CID159113090
Molecular FormulaC33H31Cl2N5O
Molecular Weight584.55 g/mol
Exact Mass583.19
IUPAC Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]pentan-2-one
SMILESCCCC(=O)CC1(c2ccccc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C33H31Cl2N5O/c1-2-8-26(41)21-33(23-9-4-3-5-10-23)17-19-39(20-18-33)31-29-32(37-22-36-31)40(25-15-13-24(34)14-16-25)30(38-29)27-11-6-7-12-28(27)35/h3-7,9-16,22H,2,8,17-21H2,1H3
InChIKeyZEMIDLARHFDKRV-UHFFFAOYSA-N
XLogP8.09
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.55
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide
CID 58154389
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;hydrochloride
CID 123899657
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 143942385
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-propan-2-ylurea
CID 71460979
methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate
CID 58721700
6-(4-butylsulfonylpiperazin-1-yl)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine
CID 135156241
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzamide
CID 71455551
N-[1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide
CID 46174569
4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-cyclopentylpiperazine-1-carboxamide
CID 135156347
(4-nitrophenyl) N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]carbamate
CID 135156441
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
CID 72713633
cyclobutyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
CID 155565779

Frequently Asked Questions

What is the IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]pentan-2-one?
The IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]pentan-2-one (CID 159113090) is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]pentan-2-one.
What is the SMILES notation for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]pentan-2-one?
The canonical SMILES for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]pentan-2-one is CCCC(=O)CC1(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]pentan-2-one?
The InChIKey is ZEMIDLARHFDKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl2N5O/c1-2-8-26(41)21-33(23-9-4-3-5-10-23)17-19-39(20-18-33)31-29-32(37-22-36-31)40(25-15-13-24(34)14-16-25)30(38-29)27-11-6-7-12-28(27)35/h3-7,9-16,22H,2,8,17-21H2,1H3.
What are the key properties of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]pentan-2-one?
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]pentan-2-one has a molecular weight of 584.55 g/mol, XLogP of 8.09, 8 rotatable bonds, 0 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]pentan-2-one is sourced from PubChem (CID 159113090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).