2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxetan-2-yl)purin-6-amine

C16H16FN5O2 — CID 162441151

IUPAC2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxetan-2-yl)purin-6-amine
SMILESCOc1cccc(CNc2nc(F)nc3c2ncn3C2CCO2)c1
InChIInChI=1S/C16H16FN5O2/c1-23-11-4-2-3-10(7-11)8-18-14-13-15(21-16(17)20-14)22(9-19-13)12-5-6-24-12/h2-4,7,9,12H,5-6,8H2,1H3,(H,18,20,21)
InChIKeyNNLCLRYVEWCPBJ-UHFFFAOYSA-N
MW329.34 g/mol
LogP2.51
Rot. Bonds5

About 2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxetan-2-yl)purin-6-amine

2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxetan-2-yl)purin-6-amine (PubChem CID 162441151) has the molecular formula C16H16FN5O2 and a molecular weight of 329.34 g/mol. Its IUPAC name is 2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxetan-2-yl)purin-6-amine.

Molecular Properties

Compound Name2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxetan-2-yl)purin-6-amine
PubChem CID162441151
Molecular FormulaC16H16FN5O2
Molecular Weight329.34 g/mol
Exact Mass329.13
IUPAC Name2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxetan-2-yl)purin-6-amine
SMILESCOc1cccc(CNc2nc(F)nc3c2ncn3C2CCO2)c1
InChIInChI=1S/C16H16FN5O2/c1-23-11-4-2-3-10(7-11)8-18-14-13-15(21-16(17)20-14)22(9-19-13)12-5-6-24-12/h2-4,7,9,12H,5-6,8H2,1H3,(H,18,20,21)
InChIKeyNNLCLRYVEWCPBJ-UHFFFAOYSA-N
XLogP2.51
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Olomoucine Ii
CID 5494414
9-butyl-8-(4-methoxybenzyl)-9H-purin-6-amine
CID 5289227
N-(2-methoxybenzyl)-9H-purin-6-amine
CID 756722
1-(6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl)-3-methylpent-1-yn-3-ol
CID 6538932
1-{6-[(4-ethoxybenzyl)amino]-9-isopropyl-9H-purin-2-yl}-3-methylpent-1-yn-3-ol
CID 6538949
1-{6-[(1,3-benzodioxol-5-ylmethyl)amino]-9-isopropyl-9H-purin-2-yl}-3-methylpent-1-yn-3-ol
CID 6538962
1-(6-{[(3,4-dimethoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl)-3-methylpent-1-yn-3-ol
CID 6538963
Cvt-313
CID 6918386
3-[({2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-(propan-2-yl)-9H-purin-6-yl}amino)methyl]phenol
CID 10339994
2,6-Bis(4-methoxyphenyl)purine
CID 11493677
2-(4-methoxyphenyl)-6-phenyl-9H-purine
CID 11536774
9-Butyl-8-(2,5-Dimethoxy-Benzyl)-9h-Purin-6-Ylamine
CID 448969

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxetan-2-yl)purin-6-amine?
The IUPAC name of 2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxetan-2-yl)purin-6-amine (CID 162441151) is 2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxetan-2-yl)purin-6-amine.
What is the SMILES notation for 2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxetan-2-yl)purin-6-amine?
The canonical SMILES for 2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxetan-2-yl)purin-6-amine is COc1cccc(CNc2nc(F)nc3c2ncn3C2CCO2)c1.
What is the InChIKey of 2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxetan-2-yl)purin-6-amine?
The InChIKey is NNLCLRYVEWCPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O2/c1-23-11-4-2-3-10(7-11)8-18-14-13-15(21-16(17)20-14)22(9-19-13)12-5-6-24-12/h2-4,7,9,12H,5-6,8H2,1H3,(H,18,20,21).
What are the key properties of 2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxetan-2-yl)purin-6-amine?
2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxetan-2-yl)purin-6-amine has a molecular weight of 329.34 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxetan-2-yl)purin-6-amine is sourced from PubChem (CID 162441151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).