6-chloro-9-[3-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]propyl]purine

C16H13Cl2N11 — CID 122192666

IUPAC6-chloro-9-[3-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]propyl]purine
SMILESClc1ncnc2c1ncn2CCCn1cc(Cn2cnc3c(Cl)ncnc32)nn1
InChIInChI=1S/C16H13Cl2N11/c17-13-11-15(21-6-19-13)27(8-23-11)2-1-3-29-5-10(25-26-29)4-28-9-24-12-14(18)20-7-22-16(12)28/h5-9H,1-4H2
InChIKeyQBDWPOKAQRJULE-UHFFFAOYSA-N
MW430.26 g/mol
LogP2.00
Rot. Bonds6

About 6-chloro-9-[3-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]propyl]purine

6-chloro-9-[3-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]propyl]purine (PubChem CID 122192666) has the molecular formula C16H13Cl2N11 and a molecular weight of 430.26 g/mol. Its IUPAC name is 6-chloro-9-[3-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]propyl]purine.

Molecular Properties

Compound Name6-chloro-9-[3-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]propyl]purine
PubChem CID122192666
Molecular FormulaC16H13Cl2N11
Molecular Weight430.26 g/mol
Exact Mass429.07
IUPAC Name6-chloro-9-[3-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]propyl]purine
SMILESClc1ncnc2c1ncn2CCCn1cc(Cn2cnc3c(Cl)ncnc32)nn1
InChIInChI=1S/C16H13Cl2N11/c17-13-11-15(21-6-19-13)27(8-23-11)2-1-3-29-5-10(25-26-29)4-28-9-24-12-14(18)20-7-22-16(12)28/h5-9H,1-4H2
InChIKeyQBDWPOKAQRJULE-UHFFFAOYSA-N
XLogP2.00
TPSA117.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.26
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 6-chloro-9-[3-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]propyl]purine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[3-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]propyl]purine?
The IUPAC name of 6-chloro-9-[3-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]propyl]purine (CID 122192666) is 6-chloro-9-[3-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]propyl]purine.
What is the SMILES notation for 6-chloro-9-[3-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]propyl]purine?
The canonical SMILES for 6-chloro-9-[3-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]propyl]purine is Clc1ncnc2c1ncn2CCCn1cc(Cn2cnc3c(Cl)ncnc32)nn1.
What is the InChIKey of 6-chloro-9-[3-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]propyl]purine?
The InChIKey is QBDWPOKAQRJULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N11/c17-13-11-15(21-6-19-13)27(8-23-11)2-1-3-29-5-10(25-26-29)4-28-9-24-12-14(18)20-7-22-16(12)28/h5-9H,1-4H2.
What are the key properties of 6-chloro-9-[3-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]propyl]purine?
6-chloro-9-[3-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]propyl]purine has a molecular weight of 430.26 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[3-[4-[(6-chloropurin-9-yl)methyl]triazol-1-yl]propyl]purine is sourced from PubChem (CID 122192666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).