6-chloro-9-[3-(4-phenylpiperazin-1-yl)propyl]purine

C18H21ClN6 — CID 21493411

IUPAC6-chloro-9-[3-(4-phenylpiperazin-1-yl)propyl]purine
SMILESClc1ncnc2c1ncn2CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H21ClN6/c19-17-16-18(21-13-20-17)25(14-22-16)8-4-7-23-9-11-24(12-10-23)15-5-2-1-3-6-15/h1-3,5-6,13-14H,4,7-12H2
InChIKeyCGJPZDLSCRLIKS-UHFFFAOYSA-N
MW356.86 g/mol
LogP2.69
Rot. Bonds5

About 6-chloro-9-[3-(4-phenylpiperazin-1-yl)propyl]purine

6-chloro-9-[3-(4-phenylpiperazin-1-yl)propyl]purine (PubChem CID 21493411) has the molecular formula C18H21ClN6 and a molecular weight of 356.86 g/mol. Its IUPAC name is 6-chloro-9-[3-(4-phenylpiperazin-1-yl)propyl]purine.

Molecular Properties

Compound Name6-chloro-9-[3-(4-phenylpiperazin-1-yl)propyl]purine
PubChem CID21493411
Molecular FormulaC18H21ClN6
Molecular Weight356.86 g/mol
Exact Mass356.15
IUPAC Name6-chloro-9-[3-(4-phenylpiperazin-1-yl)propyl]purine
SMILESClc1ncnc2c1ncn2CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H21ClN6/c19-17-16-18(21-13-20-17)25(14-22-16)8-4-7-23-9-11-24(12-10-23)15-5-2-1-3-6-15/h1-3,5-6,13-14H,4,7-12H2
InChIKeyCGJPZDLSCRLIKS-UHFFFAOYSA-N
XLogP2.69
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[3-(4-phenylpiperazin-1-yl)propyl]purine?
The IUPAC name of 6-chloro-9-[3-(4-phenylpiperazin-1-yl)propyl]purine (CID 21493411) is 6-chloro-9-[3-(4-phenylpiperazin-1-yl)propyl]purine.
What is the SMILES notation for 6-chloro-9-[3-(4-phenylpiperazin-1-yl)propyl]purine?
The canonical SMILES for 6-chloro-9-[3-(4-phenylpiperazin-1-yl)propyl]purine is Clc1ncnc2c1ncn2CCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 6-chloro-9-[3-(4-phenylpiperazin-1-yl)propyl]purine?
The InChIKey is CGJPZDLSCRLIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6/c19-17-16-18(21-13-20-17)25(14-22-16)8-4-7-23-9-11-24(12-10-23)15-5-2-1-3-6-15/h1-3,5-6,13-14H,4,7-12H2.
What are the key properties of 6-chloro-9-[3-(4-phenylpiperazin-1-yl)propyl]purine?
6-chloro-9-[3-(4-phenylpiperazin-1-yl)propyl]purine has a molecular weight of 356.86 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[3-(4-phenylpiperazin-1-yl)propyl]purine is sourced from PubChem (CID 21493411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).