9-benzyl-2-chloro-N-(4-methylphenyl)purin-6-amine

C19H16ClN5 — CID 5271934

IUPAC9-benzyl-2-chloro-N-(4-methylphenyl)purin-6-amine
SMILESCc1ccc(Nc2nc(Cl)nc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C19H16ClN5/c1-13-7-9-15(10-8-13)22-17-16-18(24-19(20)23-17)25(12-21-16)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,22,23,24)
InChIKeyMAYUQYBIHUAAJJ-UHFFFAOYSA-N
MW349.83 g/mol
LogP4.58
Rot. Bonds4

About 9-benzyl-2-chloro-N-(4-methylphenyl)purin-6-amine

9-benzyl-2-chloro-N-(4-methylphenyl)purin-6-amine (PubChem CID 5271934) has the molecular formula C19H16ClN5 and a molecular weight of 349.83 g/mol. Its IUPAC name is 9-benzyl-2-chloro-N-(4-methylphenyl)purin-6-amine.

Molecular Properties

Compound Name9-benzyl-2-chloro-N-(4-methylphenyl)purin-6-amine
PubChem CID5271934
Molecular FormulaC19H16ClN5
Molecular Weight349.83 g/mol
Exact Mass349.11
IUPAC Name9-benzyl-2-chloro-N-(4-methylphenyl)purin-6-amine
SMILESCc1ccc(Nc2nc(Cl)nc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C19H16ClN5/c1-13-7-9-15(10-8-13)22-17-16-18(24-19(20)23-17)25(12-21-16)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,22,23,24)
InChIKeyMAYUQYBIHUAAJJ-UHFFFAOYSA-N
XLogP4.58
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.83
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-chloro-N-(4-methylphenyl)purin-6-amine?
The IUPAC name of 9-benzyl-2-chloro-N-(4-methylphenyl)purin-6-amine (CID 5271934) is 9-benzyl-2-chloro-N-(4-methylphenyl)purin-6-amine.
What is the SMILES notation for 9-benzyl-2-chloro-N-(4-methylphenyl)purin-6-amine?
The canonical SMILES for 9-benzyl-2-chloro-N-(4-methylphenyl)purin-6-amine is Cc1ccc(Nc2nc(Cl)nc3c2ncn3Cc2ccccc2)cc1.
What is the InChIKey of 9-benzyl-2-chloro-N-(4-methylphenyl)purin-6-amine?
The InChIKey is MAYUQYBIHUAAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5/c1-13-7-9-15(10-8-13)22-17-16-18(24-19(20)23-17)25(12-21-16)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,22,23,24).
What are the key properties of 9-benzyl-2-chloro-N-(4-methylphenyl)purin-6-amine?
9-benzyl-2-chloro-N-(4-methylphenyl)purin-6-amine has a molecular weight of 349.83 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-chloro-N-(4-methylphenyl)purin-6-amine is sourced from PubChem (CID 5271934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).