3-fluoro-N-[[4-(7H-purin-6-yl)phenyl]methyl]aniline

C18H14FN5 — CID 175807717

IUPAC3-fluoro-N-[[4-(7H-purin-6-yl)phenyl]methyl]aniline
SMILESFc1cccc(NCc2ccc(-c3ncnc4nc[nH]c34)cc2)c1
InChIInChI=1S/C18H14FN5/c19-14-2-1-3-15(8-14)20-9-12-4-6-13(7-5-12)16-17-18(23-10-21-16)24-11-22-17/h1-8,10-11,20H,9H2,(H,21,22,23,24)
InChIKeyKVBIFNVRNXASAK-UHFFFAOYSA-N
MW319.34 g/mol
LogP3.77
Rot. Bonds4

About 3-fluoro-N-[[4-(7H-purin-6-yl)phenyl]methyl]aniline

3-fluoro-N-[[4-(7H-purin-6-yl)phenyl]methyl]aniline (PubChem CID 175807717) has the molecular formula C18H14FN5 and a molecular weight of 319.34 g/mol. Its IUPAC name is 3-fluoro-N-[[4-(7H-purin-6-yl)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[[4-(7H-purin-6-yl)phenyl]methyl]aniline
PubChem CID175807717
Molecular FormulaC18H14FN5
Molecular Weight319.34 g/mol
Exact Mass319.12
IUPAC Name3-fluoro-N-[[4-(7H-purin-6-yl)phenyl]methyl]aniline
SMILESFc1cccc(NCc2ccc(-c3ncnc4nc[nH]c34)cc2)c1
InChIInChI=1S/C18H14FN5/c19-14-2-1-3-15(8-14)20-9-12-4-6-13(7-5-12)16-17-18(23-10-21-16)24-11-22-17/h1-8,10-11,20H,9H2,(H,21,22,23,24)
InChIKeyKVBIFNVRNXASAK-UHFFFAOYSA-N
XLogP3.77
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;3-fluoro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline
CID 143922892
2-chloro-N-[[6-(3-fluorophenyl)-3-pyridinyl]methyl]-7H-purin-6-amine
CID 20609840
6-[4-(trifluoromethyl)phenyl]-7H-purine
CID 154460741
3-(7H-purin-6-yl)aniline
CID 71426821
N-[4-(7H-purin-6-yl)phenyl]ethanesulfonamide
CID 172688411
6-[2,5-bis(7H-purin-6-yl)phenyl]-7H-purine
CID 15527163
N-[2-(3-fluorophenyl)-2-methylpropyl]-7H-purin-6-amine
CID 133308417
N-[[4-(difluoromethyl)phenyl]methyl]-7H-purin-6-amine
CID 133474798
N-[(3-methylsulfanylphenyl)methyl]-7H-purin-6-amine
CID 39840813
N-[(3-fluorophenyl)methyl]-N-methyl-7H-purin-6-amine
CID 94145814
2-(3-fluorophenyl)-N-[2-(7H-purin-6-ylamino)ethyl]acetamide
CID 51102003
2-chloro-6-(3-fluorophenyl)-7H-purine
CID 22309609

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[4-(7H-purin-6-yl)phenyl]methyl]aniline?
The IUPAC name of 3-fluoro-N-[[4-(7H-purin-6-yl)phenyl]methyl]aniline (CID 175807717) is 3-fluoro-N-[[4-(7H-purin-6-yl)phenyl]methyl]aniline.
What is the SMILES notation for 3-fluoro-N-[[4-(7H-purin-6-yl)phenyl]methyl]aniline?
The canonical SMILES for 3-fluoro-N-[[4-(7H-purin-6-yl)phenyl]methyl]aniline is Fc1cccc(NCc2ccc(-c3ncnc4nc[nH]c34)cc2)c1.
What is the InChIKey of 3-fluoro-N-[[4-(7H-purin-6-yl)phenyl]methyl]aniline?
The InChIKey is KVBIFNVRNXASAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5/c19-14-2-1-3-15(8-14)20-9-12-4-6-13(7-5-12)16-17-18(23-10-21-16)24-11-22-17/h1-8,10-11,20H,9H2,(H,21,22,23,24).
What are the key properties of 3-fluoro-N-[[4-(7H-purin-6-yl)phenyl]methyl]aniline?
3-fluoro-N-[[4-(7H-purin-6-yl)phenyl]methyl]aniline has a molecular weight of 319.34 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[4-(7H-purin-6-yl)phenyl]methyl]aniline is sourced from PubChem (CID 175807717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).