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

C29H24Cl2N6O — CID 71455551

IUPACN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C29H24Cl2N6O/c30-20-10-12-22(13-11-20)37-26(23-8-4-5-9-24(23)31)35-25-27(32-18-33-28(25)37)36-16-14-21(15-17-36)34-29(38)19-6-2-1-3-7-19/h1-13,18,21H,14-17H2,(H,34,38)
InChIKeyJLMDPVAMPFPKSA-UHFFFAOYSA-N
MW543.46 g/mol
LogP6.19
Rot. Bonds5

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

N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzamide (PubChem CID 71455551) has the molecular formula C29H24Cl2N6O and a molecular weight of 543.46 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzamide
PubChem CID71455551
Molecular FormulaC29H24Cl2N6O
Molecular Weight543.46 g/mol
Exact Mass542.14
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C29H24Cl2N6O/c30-20-10-12-22(13-11-20)37-26(23-8-4-5-9-24(23)31)35-25-27(32-18-33-28(25)37)36-16-14-21(15-17-36)34-29(38)19-6-2-1-3-7-19/h1-13,18,21H,14-17H2,(H,34,38)
InChIKeyJLMDPVAMPFPKSA-UHFFFAOYSA-N
XLogP6.19
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.46
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzamide
CID 155547150
N-[1-[8-(2-chlorophenyl)-9-(6-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]benzamide
CID 158255251
cyclobutyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
CID 155565779
4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-cyclopentylpiperazine-1-carboxamide
CID 135156347
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
CID 72713633
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2,4-difluorophenyl)urea
CID 135156216
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea
CID 135156251
methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate
CID 58721700
1-[4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone
CID 71714625
N-[1-[9-(4-chlorophenyl)-8-(3-chloro-4-pyridinyl)purin-6-yl]piperidin-4-yl]pentanamide
CID 146257109
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-propan-2-ylurea
CID 71460979
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide
CID 58154389

Frequently Asked Questions

What is the IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzamide (CID 71455551) is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzamide is O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccccc1.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzamide?
The InChIKey is JLMDPVAMPFPKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N6O/c30-20-10-12-22(13-11-20)37-26(23-8-4-5-9-24(23)31)35-25-27(32-18-33-28(25)37)36-16-14-21(15-17-36)34-29(38)19-6-2-1-3-7-19/h1-13,18,21H,14-17H2,(H,34,38).
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzamide?
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzamide has a molecular weight of 543.46 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 71455551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).