2-chloro-N-[1-(4-fluorophenyl)ethyl]-7H-purin-6-amine

C13H11ClFN5 — CID 104697597

IUPAC2-chloro-N-[1-(4-fluorophenyl)ethyl]-7H-purin-6-amine
SMILESCC(Nc1nc(Cl)nc2nc[nH]c12)c1ccc(F)cc1
InChIInChI=1S/C13H11ClFN5/c1-7(8-2-4-9(15)5-3-8)18-12-10-11(17-6-16-10)19-13(14)20-12/h2-7H,1H3,(H2,16,17,18,19,20)
InChIKeyNBROUCWPFXXXRF-UHFFFAOYSA-N
MW291.72 g/mol
LogP3.32
Rot. Bonds3

About 2-chloro-N-[1-(4-fluorophenyl)ethyl]-7H-purin-6-amine

2-chloro-N-[1-(4-fluorophenyl)ethyl]-7H-purin-6-amine (PubChem CID 104697597) has the molecular formula C13H11ClFN5 and a molecular weight of 291.72 g/mol. Its IUPAC name is 2-chloro-N-[1-(4-fluorophenyl)ethyl]-7H-purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-[1-(4-fluorophenyl)ethyl]-7H-purin-6-amine
PubChem CID104697597
Molecular FormulaC13H11ClFN5
Molecular Weight291.72 g/mol
Exact Mass291.07
IUPAC Name2-chloro-N-[1-(4-fluorophenyl)ethyl]-7H-purin-6-amine
SMILESCC(Nc1nc(Cl)nc2nc[nH]c12)c1ccc(F)cc1
InChIInChI=1S/C13H11ClFN5/c1-7(8-2-4-9(15)5-3-8)18-12-10-11(17-6-16-10)19-13(14)20-12/h2-7H,1H3,(H2,16,17,18,19,20)
InChIKeyNBROUCWPFXXXRF-UHFFFAOYSA-N
XLogP3.32
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.72
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[1-(3-fluorophenyl)ethyl]-7H-purin-6-amine
CID 104697603
2-chloro-N-[1-(5-chlorothiophen-2-yl)ethyl]-7H-purin-6-amine
CID 104697586
2-[(2-chloro-7H-purin-6-yl)amino]-N-methylpropanamide
CID 104697583
2-[(2-chloro-7H-purin-6-yl)amino]-3-methylbutan-1-ol
CID 104697768
2-chloro-N-[2-(4-fluorophenyl)ethyl]-7H-purin-6-amine
CID 104697462
2-N-(2-chloro-7H-purin-6-yl)-1-N,1-N-diethylpropane-1,2-diamine
CID 104697639
3-N-(2-chloro-7H-purin-6-yl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 104697610
2-chloro-N-(3-propan-2-ylphenyl)-7H-purin-6-amine
CID 104787073
2-chloro-N-(2,4,6-trifluorophenyl)-7H-purin-6-amine
CID 104787396
2-chloro-N-[di(cyclobutyl)methyl]-7H-purin-6-amine
CID 154927028
(2R,3R)-2-[(2-chloro-7H-purin-6-yl)amino]-3-methylpentanoic acid
CID 97266253
2-chloro-N-(2,6-difluoro-3-methylphenyl)-7H-purin-6-amine
CID 104787449

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(4-fluorophenyl)ethyl]-7H-purin-6-amine?
The IUPAC name of 2-chloro-N-[1-(4-fluorophenyl)ethyl]-7H-purin-6-amine (CID 104697597) is 2-chloro-N-[1-(4-fluorophenyl)ethyl]-7H-purin-6-amine.
What is the SMILES notation for 2-chloro-N-[1-(4-fluorophenyl)ethyl]-7H-purin-6-amine?
The canonical SMILES for 2-chloro-N-[1-(4-fluorophenyl)ethyl]-7H-purin-6-amine is CC(Nc1nc(Cl)nc2nc[nH]c12)c1ccc(F)cc1.
What is the InChIKey of 2-chloro-N-[1-(4-fluorophenyl)ethyl]-7H-purin-6-amine?
The InChIKey is NBROUCWPFXXXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN5/c1-7(8-2-4-9(15)5-3-8)18-12-10-11(17-6-16-10)19-13(14)20-12/h2-7H,1H3,(H2,16,17,18,19,20).
What are the key properties of 2-chloro-N-[1-(4-fluorophenyl)ethyl]-7H-purin-6-amine?
2-chloro-N-[1-(4-fluorophenyl)ethyl]-7H-purin-6-amine has a molecular weight of 291.72 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(4-fluorophenyl)ethyl]-7H-purin-6-amine is sourced from PubChem (CID 104697597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).