2-fluoro-N-[(2-methylphenyl)methyl]-9-(oxan-2-yl)purin-6-amine

C18H20FN5O — CID 162441039

IUPAC2-fluoro-N-[(2-methylphenyl)methyl]-9-(oxan-2-yl)purin-6-amine
SMILESCc1ccccc1CNc1nc(F)nc2c1ncn2C1CCCCO1
InChIInChI=1S/C18H20FN5O/c1-12-6-2-3-7-13(12)10-20-16-15-17(23-18(19)22-16)24(11-21-15)14-8-4-5-9-25-14/h2-3,6-7,11,14H,4-5,8-10H2,1H3,(H,20,22,23)
InChIKeyVOTSCYSIVKBQHU-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.59
Rot. Bonds4

About 2-fluoro-N-[(2-methylphenyl)methyl]-9-(oxan-2-yl)purin-6-amine

2-fluoro-N-[(2-methylphenyl)methyl]-9-(oxan-2-yl)purin-6-amine (PubChem CID 162441039) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-fluoro-N-[(2-methylphenyl)methyl]-9-(oxan-2-yl)purin-6-amine.

Molecular Properties

Compound Name2-fluoro-N-[(2-methylphenyl)methyl]-9-(oxan-2-yl)purin-6-amine
PubChem CID162441039
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC Name2-fluoro-N-[(2-methylphenyl)methyl]-9-(oxan-2-yl)purin-6-amine
SMILESCc1ccccc1CNc1nc(F)nc2c1ncn2C1CCCCO1
InChIInChI=1S/C18H20FN5O/c1-12-6-2-3-7-13(12)10-20-16-15-17(23-18(19)22-16)24(11-21-15)14-8-4-5-9-25-14/h2-3,6-7,11,14H,4-5,8-10H2,1H3,(H,20,22,23)
InChIKeyVOTSCYSIVKBQHU-UHFFFAOYSA-N
XLogP3.59
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]benzene-1,4-diol
CID 162440960
2-fluoro-9-(oxan-2-yl)-N-[(2,3,6-trifluorophenyl)methyl]purin-6-amine
CID 162441138
2-fluoro-9-(oxan-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]purin-6-amine
CID 162441159
2-fluoro-N-[(5-methylfuran-2-yl)methyl]-9-(oxetan-2-yl)purin-6-amine
CID 162440928
methyl 3-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]benzoate
CID 162440885
2-fluoro-N-[(4-fluorophenyl)methyl]-9-(oxetan-2-yl)purin-6-amine
CID 162441059
2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxolan-2-yl)purin-6-amine
CID 162441030
2-chloro-5-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol
CID 162441132
2-fluoro-N-(3-methylbut-3-enyl)-9-(oxepan-2-yl)purin-6-amine
CID 162440855
5-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]-2-methoxyphenol
CID 162440956
N-(2-chlorophenyl)-2-fluoro-9-(oxolan-2-yl)purin-6-amine
CID 146575044
2-fluoro-N-[(3-methoxyfuran-2-yl)methyl]-9-(oxolan-2-yl)purin-6-amine
CID 162440952

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2-methylphenyl)methyl]-9-(oxan-2-yl)purin-6-amine?
The IUPAC name of 2-fluoro-N-[(2-methylphenyl)methyl]-9-(oxan-2-yl)purin-6-amine (CID 162441039) is 2-fluoro-N-[(2-methylphenyl)methyl]-9-(oxan-2-yl)purin-6-amine.
What is the SMILES notation for 2-fluoro-N-[(2-methylphenyl)methyl]-9-(oxan-2-yl)purin-6-amine?
The canonical SMILES for 2-fluoro-N-[(2-methylphenyl)methyl]-9-(oxan-2-yl)purin-6-amine is Cc1ccccc1CNc1nc(F)nc2c1ncn2C1CCCCO1.
What is the InChIKey of 2-fluoro-N-[(2-methylphenyl)methyl]-9-(oxan-2-yl)purin-6-amine?
The InChIKey is VOTSCYSIVKBQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O/c1-12-6-2-3-7-13(12)10-20-16-15-17(23-18(19)22-16)24(11-21-15)14-8-4-5-9-25-14/h2-3,6-7,11,14H,4-5,8-10H2,1H3,(H,20,22,23).
What are the key properties of 2-fluoro-N-[(2-methylphenyl)methyl]-9-(oxan-2-yl)purin-6-amine?
2-fluoro-N-[(2-methylphenyl)methyl]-9-(oxan-2-yl)purin-6-amine has a molecular weight of 341.39 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2-methylphenyl)methyl]-9-(oxan-2-yl)purin-6-amine is sourced from PubChem (CID 162441039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).