8-(3-fluorophenyl)-N-[2-(2-fluorophenyl)ethyl]-9-(3-methoxyphenyl)purin-2-amine

C26H21F2N5O — CID 58973765

IUPAC8-(3-fluorophenyl)-N-[2-(2-fluorophenyl)ethyl]-9-(3-methoxyphenyl)purin-2-amine
SMILESCOc1cccc(-n2c(-c3cccc(F)c3)nc3cnc(NCCc4ccccc4F)nc32)c1
InChIInChI=1S/C26H21F2N5O/c1-34-21-10-5-9-20(15-21)33-24(18-7-4-8-19(27)14-18)31-23-16-30-26(32-25(23)33)29-13-12-17-6-2-3-11-22(17)28/h2-11,14-16H,12-13H2,1H3,(H,29,30,32)
InChIKeyYAHOBSQHOOLRFW-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.42
Rot. Bonds7

About 8-(3-fluorophenyl)-N-[2-(2-fluorophenyl)ethyl]-9-(3-methoxyphenyl)purin-2-amine

8-(3-fluorophenyl)-N-[2-(2-fluorophenyl)ethyl]-9-(3-methoxyphenyl)purin-2-amine (PubChem CID 58973765) has the molecular formula C26H21F2N5O and a molecular weight of 457.48 g/mol. Its IUPAC name is 8-(3-fluorophenyl)-N-[2-(2-fluorophenyl)ethyl]-9-(3-methoxyphenyl)purin-2-amine.

Molecular Properties

Compound Name8-(3-fluorophenyl)-N-[2-(2-fluorophenyl)ethyl]-9-(3-methoxyphenyl)purin-2-amine
PubChem CID58973765
Molecular FormulaC26H21F2N5O
Molecular Weight457.48 g/mol
Exact Mass457.17
IUPAC Name8-(3-fluorophenyl)-N-[2-(2-fluorophenyl)ethyl]-9-(3-methoxyphenyl)purin-2-amine
SMILESCOc1cccc(-n2c(-c3cccc(F)c3)nc3cnc(NCCc4ccccc4F)nc32)c1
InChIInChI=1S/C26H21F2N5O/c1-34-21-10-5-9-20(15-21)33-24(18-7-4-8-19(27)14-18)31-23-16-30-26(32-25(23)33)29-13-12-17-6-2-3-11-22(17)28/h2-11,14-16H,12-13H2,1H3,(H,29,30,32)
InChIKeyYAHOBSQHOOLRFW-UHFFFAOYSA-N
XLogP5.42
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(3-fluorophenyl)-N-(1-fluoro-2-phenylethyl)-9-(3-methoxyphenyl)purin-2-amine
CID 69333492
2-N-[2-(2-fluorophenyl)ethyl]-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112894622
4-N-(2,5-dimethoxyphenyl)-2-N-[2-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894629
N-[2-(2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)triazol-4-amine
CID 141264348
N-[2-(3-fluorophenyl)ethyl]-5-methoxypyrimidin-2-amine
CID 114600378
N-[2-(2-fluorophenyl)ethyl]-4-methylpyrimidin-2-amine
CID 62959074
2-N-[(2-fluorophenyl)methyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112891251
4-N-[2-(2-fluorophenyl)ethyl]-2-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892529
2-N,9-bis(4-methoxyphenyl)-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine
CID 168843620
4-N-(2,5-dimethoxyphenyl)-2-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920702
3-fluoro-N-[3-(4-methoxyphenoxy)propyl]aniline
CID 82096015
11-[2-(2-fluorophenyl)ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407782

Frequently Asked Questions

What is the IUPAC name of 8-(3-fluorophenyl)-N-[2-(2-fluorophenyl)ethyl]-9-(3-methoxyphenyl)purin-2-amine?
The IUPAC name of 8-(3-fluorophenyl)-N-[2-(2-fluorophenyl)ethyl]-9-(3-methoxyphenyl)purin-2-amine (CID 58973765) is 8-(3-fluorophenyl)-N-[2-(2-fluorophenyl)ethyl]-9-(3-methoxyphenyl)purin-2-amine.
What is the SMILES notation for 8-(3-fluorophenyl)-N-[2-(2-fluorophenyl)ethyl]-9-(3-methoxyphenyl)purin-2-amine?
The canonical SMILES for 8-(3-fluorophenyl)-N-[2-(2-fluorophenyl)ethyl]-9-(3-methoxyphenyl)purin-2-amine is COc1cccc(-n2c(-c3cccc(F)c3)nc3cnc(NCCc4ccccc4F)nc32)c1.
What is the InChIKey of 8-(3-fluorophenyl)-N-[2-(2-fluorophenyl)ethyl]-9-(3-methoxyphenyl)purin-2-amine?
The InChIKey is YAHOBSQHOOLRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O/c1-34-21-10-5-9-20(15-21)33-24(18-7-4-8-19(27)14-18)31-23-16-30-26(32-25(23)33)29-13-12-17-6-2-3-11-22(17)28/h2-11,14-16H,12-13H2,1H3,(H,29,30,32).
What are the key properties of 8-(3-fluorophenyl)-N-[2-(2-fluorophenyl)ethyl]-9-(3-methoxyphenyl)purin-2-amine?
8-(3-fluorophenyl)-N-[2-(2-fluorophenyl)ethyl]-9-(3-methoxyphenyl)purin-2-amine has a molecular weight of 457.48 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluorophenyl)-N-[2-(2-fluorophenyl)ethyl]-9-(3-methoxyphenyl)purin-2-amine is sourced from PubChem (CID 58973765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).