N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-7H-purin-6-amine

C14H14FN5O — CID 94145841

IUPACN-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-7H-purin-6-amine
SMILESCOc1ccc([C@H](C)Nc2ncnc3nc[nH]c23)cc1F
InChIInChI=1S/C14H14FN5O/c1-8(9-3-4-11(21-2)10(15)5-9)20-14-12-13(17-6-16-12)18-7-19-14/h3-8H,1-2H3,(H2,16,17,18,19,20)/t8-/m0/s1
InChIKeyGCALJEKFHXMZFD-QMMMGPOBSA-N
MW287.30 g/mol
LogP2.67
Rot. Bonds4

About N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-7H-purin-6-amine

N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-7H-purin-6-amine (PubChem CID 94145841) has the molecular formula C14H14FN5O and a molecular weight of 287.30 g/mol. Its IUPAC name is N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-7H-purin-6-amine
PubChem CID94145841
Molecular FormulaC14H14FN5O
Molecular Weight287.30 g/mol
Exact Mass287.12
IUPAC NameN-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-7H-purin-6-amine
SMILESCOc1ccc([C@H](C)Nc2ncnc3nc[nH]c23)cc1F
InChIInChI=1S/C14H14FN5O/c1-8(9-3-4-11(21-2)10(15)5-9)20-14-12-13(17-6-16-12)18-7-19-14/h3-8H,1-2H3,(H2,16,17,18,19,20)/t8-/m0/s1
InChIKeyGCALJEKFHXMZFD-QMMMGPOBSA-N
XLogP2.67
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-7H-purin-6-amine
CID 94432733
N-[(1R)-1-phenylethyl]-7H-purin-6-amine
CID 2155048
N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-7H-purin-6-amine
CID 47984131
N-[(2S)-1-methoxypropan-2-yl]-7H-purin-6-amine
CID 40514758
N-(2,5-dimethoxyphenyl)-7H-purin-6-amine
CID 756650
N-[1-[5-fluoro-2-methoxy-4-methyl-3-(2-methylpyrazol-3-yl)phenyl]ethyl]-7H-purin-6-amine
CID 88536181
N-[1-[3-(2-aminopyrimidin-5-yl)-5-fluoro-2-methoxy-4-methylphenyl]ethyl]-7H-purin-6-amine
CID 88536221
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
CID 43190042
N-but-3-yn-2-yl-7H-purin-6-amine
CID 114417890
2,4,6-trichloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
CID 43126432
(1R)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81350630
6-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-7H-purine
CID 133348137

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-7H-purin-6-amine (CID 94145841) is N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-7H-purin-6-amine is COc1ccc([C@H](C)Nc2ncnc3nc[nH]c23)cc1F.
What is the InChIKey of N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-7H-purin-6-amine?
The InChIKey is GCALJEKFHXMZFD-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H14FN5O/c1-8(9-3-4-11(21-2)10(15)5-9)20-14-12-13(17-6-16-12)18-7-19-14/h3-8H,1-2H3,(H2,16,17,18,19,20)/t8-/m0/s1.
What are the key properties of N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-7H-purin-6-amine?
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-7H-purin-6-amine has a molecular weight of 287.30 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-7H-purin-6-amine is sourced from PubChem (CID 94145841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).