6-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine

C22H24Cl2N8 — CID 123944299

IUPAC6-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine
SMILESCn1cc(-c2nc3c(N4CCN(CCc5ccc(Cl)c(Cl)c5)CC4)ncnc3n2C)cn1
InChIInChI=1S/C22H24Cl2N8/c1-29-13-16(12-27-29)20-28-19-21(30(20)2)25-14-26-22(19)32-9-7-31(8-10-32)6-5-15-3-4-17(23)18(24)11-15/h3-4,11-14H,5-10H2,1-2H3
InChIKeyMJWDKQHGDOOSRH-UHFFFAOYSA-N
MW471.40 g/mol
LogP3.44
Rot. Bonds5

About 6-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine

6-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine (PubChem CID 123944299) has the molecular formula C22H24Cl2N8 and a molecular weight of 471.40 g/mol. Its IUPAC name is 6-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine.

Molecular Properties

Compound Name6-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine
PubChem CID123944299
Molecular FormulaC22H24Cl2N8
Molecular Weight471.40 g/mol
Exact Mass470.15
IUPAC Name6-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine
SMILESCn1cc(-c2nc3c(N4CCN(CCc5ccc(Cl)c(Cl)c5)CC4)ncnc3n2C)cn1
InChIInChI=1S/C22H24Cl2N8/c1-29-13-16(12-27-29)20-28-19-21(30(20)2)25-14-26-22(19)32-9-7-31(8-10-32)6-5-15-3-4-17(23)18(24)11-15/h3-4,11-14H,5-10H2,1-2H3
InChIKeyMJWDKQHGDOOSRH-UHFFFAOYSA-N
XLogP3.44
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.40
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine?
The IUPAC name of 6-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine (CID 123944299) is 6-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine.
What is the SMILES notation for 6-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine?
The canonical SMILES for 6-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine is Cn1cc(-c2nc3c(N4CCN(CCc5ccc(Cl)c(Cl)c5)CC4)ncnc3n2C)cn1.
What is the InChIKey of 6-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine?
The InChIKey is MJWDKQHGDOOSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N8/c1-29-13-16(12-27-29)20-28-19-21(30(20)2)25-14-26-22(19)32-9-7-31(8-10-32)6-5-15-3-4-17(23)18(24)11-15/h3-4,11-14H,5-10H2,1-2H3.
What are the key properties of 6-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine?
6-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine has a molecular weight of 471.40 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine is sourced from PubChem (CID 123944299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).