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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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).