9-[(3-chlorophenyl)methyl]-2-fluoro-N-methylpurin-6-amine

C13H11ClFN5 — CID 139824133

IUPAC9-[(3-chlorophenyl)methyl]-2-fluoro-N-methylpurin-6-amine
SMILESCNc1nc(F)nc2c1ncn2Cc1cccc(Cl)c1
InChIInChI=1S/C13H11ClFN5/c1-16-11-10-12(19-13(15)18-11)20(7-17-10)6-8-3-2-4-9(14)5-8/h2-5,7H,6H2,1H3,(H,16,18,19)
InChIKeyQRWOWCTYTJNZEE-UHFFFAOYSA-N
MW291.72 g/mol
LogP2.71
Rot. Bonds3

About 9-[(3-chlorophenyl)methyl]-2-fluoro-N-methylpurin-6-amine

9-[(3-chlorophenyl)methyl]-2-fluoro-N-methylpurin-6-amine (PubChem CID 139824133) has the molecular formula C13H11ClFN5 and a molecular weight of 291.72 g/mol. Its IUPAC name is 9-[(3-chlorophenyl)methyl]-2-fluoro-N-methylpurin-6-amine.

Molecular Properties

Compound Name9-[(3-chlorophenyl)methyl]-2-fluoro-N-methylpurin-6-amine
PubChem CID139824133
Molecular FormulaC13H11ClFN5
Molecular Weight291.72 g/mol
Exact Mass291.07
IUPAC Name9-[(3-chlorophenyl)methyl]-2-fluoro-N-methylpurin-6-amine
SMILESCNc1nc(F)nc2c1ncn2Cc1cccc(Cl)c1
InChIInChI=1S/C13H11ClFN5/c1-16-11-10-12(19-13(15)18-11)20(7-17-10)6-8-3-2-4-9(14)5-8/h2-5,7H,6H2,1H3,(H,16,18,19)
InChIKeyQRWOWCTYTJNZEE-UHFFFAOYSA-N
XLogP2.71
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.72
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(3-chlorophenyl)methyl]-2-fluoro-N-methylpurin-6-amine?
The IUPAC name of 9-[(3-chlorophenyl)methyl]-2-fluoro-N-methylpurin-6-amine (CID 139824133) is 9-[(3-chlorophenyl)methyl]-2-fluoro-N-methylpurin-6-amine.
What is the SMILES notation for 9-[(3-chlorophenyl)methyl]-2-fluoro-N-methylpurin-6-amine?
The canonical SMILES for 9-[(3-chlorophenyl)methyl]-2-fluoro-N-methylpurin-6-amine is CNc1nc(F)nc2c1ncn2Cc1cccc(Cl)c1.
What is the InChIKey of 9-[(3-chlorophenyl)methyl]-2-fluoro-N-methylpurin-6-amine?
The InChIKey is QRWOWCTYTJNZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN5/c1-16-11-10-12(19-13(15)18-11)20(7-17-10)6-8-3-2-4-9(14)5-8/h2-5,7H,6H2,1H3,(H,16,18,19).
What are the key properties of 9-[(3-chlorophenyl)methyl]-2-fluoro-N-methylpurin-6-amine?
9-[(3-chlorophenyl)methyl]-2-fluoro-N-methylpurin-6-amine has a molecular weight of 291.72 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-chlorophenyl)methyl]-2-fluoro-N-methylpurin-6-amine is sourced from PubChem (CID 139824133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).