methyl 3-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]benzoate

C20H22FN5O3 — CID 162440885

IUPACmethyl 3-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNc2nc(F)nc3c2ncn3C2CCCCCO2)c1
InChIInChI=1S/C20H22FN5O3/c1-28-19(27)14-7-5-6-13(10-14)11-22-17-16-18(25-20(21)24-17)26(12-23-16)15-8-3-2-4-9-29-15/h5-7,10,12,15H,2-4,8-9,11H2,1H3,(H,22,24,25)
InChIKeyIMMCLKFGFKCHQX-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.45
Rot. Bonds5

About methyl 3-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]benzoate

methyl 3-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]benzoate (PubChem CID 162440885) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is methyl 3-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]benzoate
PubChem CID162440885
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Namemethyl 3-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNc2nc(F)nc3c2ncn3C2CCCCCO2)c1
InChIInChI=1S/C20H22FN5O3/c1-28-19(27)14-7-5-6-13(10-14)11-22-17-16-18(25-20(21)24-17)26(12-23-16)15-8-3-2-4-9-29-15/h5-7,10,12,15H,2-4,8-9,11H2,1H3,(H,22,24,25)
InChIKeyIMMCLKFGFKCHQX-UHFFFAOYSA-N
XLogP3.45
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]benzoate with MolForge

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Related Compounds

2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxolan-2-yl)purin-6-amine
CID 162441030
5-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]-2-methoxyphenol
CID 162440956
2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxetan-2-yl)purin-6-amine
CID 162441151
N-[(3-bromophenyl)methyl]-2-fluoro-9-(oxetan-2-yl)purin-6-amine
CID 162441026
2-chloro-5-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol
CID 162441132
2-fluoro-9-(oxan-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]purin-6-amine
CID 162441159
2-fluoro-N-[(2-methylphenyl)methyl]-9-(oxan-2-yl)purin-6-amine
CID 162441039
2-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]benzene-1,4-diol
CID 162440960
2-fluoro-N-[(4-fluorophenyl)methyl]-9-(oxetan-2-yl)purin-6-amine
CID 162441059
2-fluoro-9-(oxan-2-yl)-N-[(2,3,6-trifluorophenyl)methyl]purin-6-amine
CID 162441138
2-fluoro-N-(3-methylbut-3-enyl)-9-(oxepan-2-yl)purin-6-amine
CID 162440855
N-(2,3-dimethoxyphenyl)-2-fluoro-9-(oxepan-2-yl)purin-6-amine
CID 162440937

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]benzoate?
The IUPAC name of methyl 3-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]benzoate (CID 162440885) is methyl 3-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]benzoate is COC(=O)c1cccc(CNc2nc(F)nc3c2ncn3C2CCCCCO2)c1.
What is the InChIKey of methyl 3-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]benzoate?
The InChIKey is IMMCLKFGFKCHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-28-19(27)14-7-5-6-13(10-14)11-22-17-16-18(25-20(21)24-17)26(12-23-16)15-8-3-2-4-9-29-15/h5-7,10,12,15H,2-4,8-9,11H2,1H3,(H,22,24,25).
What are the key properties of methyl 3-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]benzoate?
methyl 3-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]benzoate has a molecular weight of 399.43 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]benzoate is sourced from PubChem (CID 162440885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).