N-[(3-fluorophenyl)methyl]-N-methyl-7H-purin-6-amine

C13H12FN5 — CID 94145814

IUPACN-[(3-fluorophenyl)methyl]-N-methyl-7H-purin-6-amine
SMILESCN(Cc1cccc(F)c1)c1ncnc2nc[nH]c12
InChIInChI=1S/C13H12FN5/c1-19(6-9-3-2-4-10(14)5-9)13-11-12(16-7-15-11)17-8-18-13/h2-5,7-8H,6H2,1H3,(H,15,16,17,18)
InChIKeySXUPDUMZXSOHLQ-UHFFFAOYSA-N
MW257.27 g/mol
LogP2.13
Rot. Bonds3

About N-[(3-fluorophenyl)methyl]-N-methyl-7H-purin-6-amine

N-[(3-fluorophenyl)methyl]-N-methyl-7H-purin-6-amine (PubChem CID 94145814) has the molecular formula C13H12FN5 and a molecular weight of 257.27 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-N-methyl-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-N-methyl-7H-purin-6-amine
PubChem CID94145814
Molecular FormulaC13H12FN5
Molecular Weight257.27 g/mol
Exact Mass257.11
IUPAC NameN-[(3-fluorophenyl)methyl]-N-methyl-7H-purin-6-amine
SMILESCN(Cc1cccc(F)c1)c1ncnc2nc[nH]c12
InChIInChI=1S/C13H12FN5/c1-19(6-9-3-2-4-10(14)5-9)13-11-12(16-7-15-11)17-8-18-13/h2-5,7-8H,6H2,1H3,(H,15,16,17,18)
InChIKeySXUPDUMZXSOHLQ-UHFFFAOYSA-N
XLogP2.13
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-N-methyl-7H-purin-6-amine?
The IUPAC name of N-[(3-fluorophenyl)methyl]-N-methyl-7H-purin-6-amine (CID 94145814) is N-[(3-fluorophenyl)methyl]-N-methyl-7H-purin-6-amine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-N-methyl-7H-purin-6-amine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-N-methyl-7H-purin-6-amine is CN(Cc1cccc(F)c1)c1ncnc2nc[nH]c12.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-N-methyl-7H-purin-6-amine?
The InChIKey is SXUPDUMZXSOHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5/c1-19(6-9-3-2-4-10(14)5-9)13-11-12(16-7-15-11)17-8-18-13/h2-5,7-8H,6H2,1H3,(H,15,16,17,18).
What are the key properties of N-[(3-fluorophenyl)methyl]-N-methyl-7H-purin-6-amine?
N-[(3-fluorophenyl)methyl]-N-methyl-7H-purin-6-amine has a molecular weight of 257.27 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-N-methyl-7H-purin-6-amine is sourced from PubChem (CID 94145814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).