N-[1-[8-(2-chlorophenyl)-9-(6-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]benzamide

C29H26ClN7O — CID 158255251

IUPACN-[1-[8-(2-chlorophenyl)-9-(6-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]benzamide
SMILESCc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(NC(=O)c5ccccc5)CC4)ncnc32)cn1
InChIInChI=1S/C29H26ClN7O/c1-19-11-12-22(17-31-19)37-26(23-9-5-6-10-24(23)30)35-25-27(32-18-33-28(25)37)36-15-13-21(14-16-36)34-29(38)20-7-3-2-4-8-20/h2-12,17-18,21H,13-16H2,1H3,(H,34,38)
InChIKeyGHEYKNKKZRUKSI-UHFFFAOYSA-N
MW524.03 g/mol
LogP5.24
Rot. Bonds5

About N-[1-[8-(2-chlorophenyl)-9-(6-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]benzamide

N-[1-[8-(2-chlorophenyl)-9-(6-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]benzamide (PubChem CID 158255251) has the molecular formula C29H26ClN7O and a molecular weight of 524.03 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-(6-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-(6-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]benzamide
PubChem CID158255251
Molecular FormulaC29H26ClN7O
Molecular Weight524.03 g/mol
Exact Mass523.19
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-(6-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]benzamide
SMILESCc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(NC(=O)c5ccccc5)CC4)ncnc32)cn1
InChIInChI=1S/C29H26ClN7O/c1-19-11-12-22(17-31-19)37-26(23-9-5-6-10-24(23)30)35-25-27(32-18-33-28(25)37)36-15-13-21(14-16-36)34-29(38)20-7-3-2-4-8-20/h2-12,17-18,21H,13-16H2,1H3,(H,34,38)
InChIKeyGHEYKNKKZRUKSI-UHFFFAOYSA-N
XLogP5.24
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.03
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzamide
CID 71455551
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzamide
CID 155547150
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
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2,4-difluorophenyl)urea
CID 135156216
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-[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
N-[1-[9-(4-chlorophenyl)-8-(3-chloro-4-pyridinyl)purin-6-yl]piperidin-4-yl]pentanamide
CID 146257109
1-[4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone
CID 71714625
N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]benzamide
CID 166217661
N-[4-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]cyclohexyl]pyridine-3-carboxamide;ethane
CID 154648338

Frequently Asked Questions

What is the IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(6-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]benzamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(6-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]benzamide (CID 158255251) is N-[1-[8-(2-chlorophenyl)-9-(6-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-(6-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]benzamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-(6-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]benzamide is Cc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(NC(=O)c5ccccc5)CC4)ncnc32)cn1.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-(6-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]benzamide?
The InChIKey is GHEYKNKKZRUKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN7O/c1-19-11-12-22(17-31-19)37-26(23-9-5-6-10-24(23)30)35-25-27(32-18-33-28(25)37)36-15-13-21(14-16-36)34-29(38)20-7-3-2-4-8-20/h2-12,17-18,21H,13-16H2,1H3,(H,34,38).
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-(6-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]benzamide?
N-[1-[8-(2-chlorophenyl)-9-(6-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]benzamide has a molecular weight of 524.03 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-(2-chlorophenyl)-9-(6-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 158255251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).