6-chloro-9-pentylpurin-2-amine

C80H112Cl8N40 — CID 139201177

IUPAC6-chloro-9-pentylpurin-2-amine
SMILESCCCCCn1cnc2c(Cl)nc(N)nc21.CCCCCn1cnc2c(Cl)nc(N)nc21.CCCCCn1cnc2c(Cl)nc(N)nc21.CCCCCn1cnc2c(Cl)nc(N)nc21.CCCCCn1cnc2c(Cl)nc(N)nc21.CCCCCn1cnc2c(Cl)nc(N)nc21.CCCCCn1cnc2c(Cl)nc(N)nc21.CCCCCn1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/8C10H14ClN5/c8*1-2-3-4-5-16-6-13-7-8(11)14-10(12)15-9(7)16/h8*6H,2-5H2,1H3,(H2,12,14,15)
InChIKeyOKRQSQMMGHYKTE-UHFFFAOYSA-N
MW1917.68 g/mol
LogP18.02
Rot. Bonds32

About 6-chloro-9-pentylpurin-2-amine

6-chloro-9-pentylpurin-2-amine (PubChem CID 139201177) has the molecular formula C80H112Cl8N40 and a molecular weight of 1917.68 g/mol. Its IUPAC name is 6-chloro-9-pentylpurin-2-amine.

Molecular Properties

Compound Name6-chloro-9-pentylpurin-2-amine
PubChem CID139201177
Molecular FormulaC80H112Cl8N40
Molecular Weight1917.68 g/mol
Exact Mass1912.75
IUPAC Name6-chloro-9-pentylpurin-2-amine
SMILESCCCCCn1cnc2c(Cl)nc(N)nc21.CCCCCn1cnc2c(Cl)nc(N)nc21.CCCCCn1cnc2c(Cl)nc(N)nc21.CCCCCn1cnc2c(Cl)nc(N)nc21.CCCCCn1cnc2c(Cl)nc(N)nc21.CCCCCn1cnc2c(Cl)nc(N)nc21.CCCCCn1cnc2c(Cl)nc(N)nc21.CCCCCn1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/8C10H14ClN5/c8*1-2-3-4-5-16-6-13-7-8(11)14-10(12)15-9(7)16/h8*6H,2-5H2,1H3,(H2,12,14,15)
InChIKeyOKRQSQMMGHYKTE-UHFFFAOYSA-N
XLogP18.02
TPSA556.96 Ų
H-Bond Donors8
H-Bond Acceptors40
Rotatable Bonds32
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001917.68
LogP ≤ 518.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-chloro-9-pentylpurin-2-amine 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-pentylpurin-2-amine?
The IUPAC name of 6-chloro-9-pentylpurin-2-amine (CID 139201177) is 6-chloro-9-pentylpurin-2-amine.
What is the SMILES notation for 6-chloro-9-pentylpurin-2-amine?
The canonical SMILES for 6-chloro-9-pentylpurin-2-amine is CCCCCn1cnc2c(Cl)nc(N)nc21.CCCCCn1cnc2c(Cl)nc(N)nc21.CCCCCn1cnc2c(Cl)nc(N)nc21.CCCCCn1cnc2c(Cl)nc(N)nc21.CCCCCn1cnc2c(Cl)nc(N)nc21.CCCCCn1cnc2c(Cl)nc(N)nc21.CCCCCn1cnc2c(Cl)nc(N)nc21.CCCCCn1cnc2c(Cl)nc(N)nc21.
What is the InChIKey of 6-chloro-9-pentylpurin-2-amine?
The InChIKey is OKRQSQMMGHYKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/8C10H14ClN5/c8*1-2-3-4-5-16-6-13-7-8(11)14-10(12)15-9(7)16/h8*6H,2-5H2,1H3,(H2,12,14,15).
What are the key properties of 6-chloro-9-pentylpurin-2-amine?
6-chloro-9-pentylpurin-2-amine has a molecular weight of 1917.68 g/mol, XLogP of 18.02, 32 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-pentylpurin-2-amine is sourced from PubChem (CID 139201177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).