N-[2-(4-chlorophenyl)ethyl]-9-methylpurin-6-amine

C14H14ClN5 — CID 163344769

IUPACN-[2-(4-chlorophenyl)ethyl]-9-methylpurin-6-amine
SMILESCn1cnc2c(NCCc3ccc(Cl)cc3)ncnc21
InChIInChI=1S/C14H14ClN5/c1-20-9-19-12-13(17-8-18-14(12)20)16-7-6-10-2-4-11(15)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,16,17,18)
InChIKeyYLXOHIKGDWVPGW-UHFFFAOYSA-N
MW287.75 g/mol
LogP2.67
Rot. Bonds4

About N-[2-(4-chlorophenyl)ethyl]-9-methylpurin-6-amine

N-[2-(4-chlorophenyl)ethyl]-9-methylpurin-6-amine (PubChem CID 163344769) has the molecular formula C14H14ClN5 and a molecular weight of 287.75 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-9-methylpurin-6-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-9-methylpurin-6-amine
PubChem CID163344769
Molecular FormulaC14H14ClN5
Molecular Weight287.75 g/mol
Exact Mass287.09
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-9-methylpurin-6-amine
SMILESCn1cnc2c(NCCc3ccc(Cl)cc3)ncnc21
InChIInChI=1S/C14H14ClN5/c1-20-9-19-12-13(17-8-18-14(12)20)16-7-6-10-2-4-11(15)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,16,17,18)
InChIKeyYLXOHIKGDWVPGW-UHFFFAOYSA-N
XLogP2.67
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-9-methylpurin-6-amine?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-9-methylpurin-6-amine (CID 163344769) is N-[2-(4-chlorophenyl)ethyl]-9-methylpurin-6-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-9-methylpurin-6-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-9-methylpurin-6-amine is Cn1cnc2c(NCCc3ccc(Cl)cc3)ncnc21.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-9-methylpurin-6-amine?
The InChIKey is YLXOHIKGDWVPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5/c1-20-9-19-12-13(17-8-18-14(12)20)16-7-6-10-2-4-11(15)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,16,17,18).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-9-methylpurin-6-amine?
N-[2-(4-chlorophenyl)ethyl]-9-methylpurin-6-amine has a molecular weight of 287.75 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-9-methylpurin-6-amine is sourced from PubChem (CID 163344769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).