N-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]acetamide

C21H26ClN7O — CID 71138285

IUPACN-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]acetamide
SMILESCC(=O)NCCn1c(-c2ccccc2Cl)nc2c(N3CCN(C)CC3)nc(C)nc21
InChIInChI=1S/C21H26ClN7O/c1-14-24-20(28-12-10-27(3)11-13-28)18-21(25-14)29(9-8-23-15(2)30)19(26-18)16-6-4-5-7-17(16)22/h4-7H,8-13H2,1-3H3,(H,23,30)
InChIKeyJNIAMAWGDBKLIP-UHFFFAOYSA-N
MW427.94 g/mol
LogP2.34
Rot. Bonds5

About N-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]acetamide

N-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]acetamide (PubChem CID 71138285) has the molecular formula C21H26ClN7O and a molecular weight of 427.94 g/mol. Its IUPAC name is N-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]acetamide
PubChem CID71138285
Molecular FormulaC21H26ClN7O
Molecular Weight427.94 g/mol
Exact Mass427.19
IUPAC NameN-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]acetamide
SMILESCC(=O)NCCn1c(-c2ccccc2Cl)nc2c(N3CCN(C)CC3)nc(C)nc21
InChIInChI=1S/C21H26ClN7O/c1-14-24-20(28-12-10-27(3)11-13-28)18-21(25-14)29(9-8-23-15(2)30)19(26-18)16-6-4-5-7-17(16)22/h4-7H,8-13H2,1-3H3,(H,23,30)
InChIKeyJNIAMAWGDBKLIP-UHFFFAOYSA-N
XLogP2.34
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]acetamide?
The IUPAC name of N-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]acetamide (CID 71138285) is N-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]acetamide is CC(=O)NCCn1c(-c2ccccc2Cl)nc2c(N3CCN(C)CC3)nc(C)nc21.
What is the InChIKey of N-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]acetamide?
The InChIKey is JNIAMAWGDBKLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O/c1-14-24-20(28-12-10-27(3)11-13-28)18-21(25-14)29(9-8-23-15(2)30)19(26-18)16-6-4-5-7-17(16)22/h4-7H,8-13H2,1-3H3,(H,23,30).
What are the key properties of N-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]acetamide?
N-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]acetamide has a molecular weight of 427.94 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]ethyl]acetamide is sourced from PubChem (CID 71138285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).