2-fluoro-9-(oxan-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]purin-6-amine

C17H15F4N5O — CID 162441159

IUPAC2-fluoro-9-(oxan-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]purin-6-amine
SMILESFc1nc(NCc2cc(F)c(F)c(F)c2)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C17H15F4N5O/c18-10-5-9(6-11(19)13(10)20)7-22-15-14-16(25-17(21)24-15)26(8-23-14)12-3-1-2-4-27-12/h5-6,8,12H,1-4,7H2,(H,22,24,25)
InChIKeyBNYNFCZQMQZJQD-UHFFFAOYSA-N
MW381.33 g/mol
LogP3.69
Rot. Bonds4

About 2-fluoro-9-(oxan-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]purin-6-amine

2-fluoro-9-(oxan-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]purin-6-amine (PubChem CID 162441159) has the molecular formula C17H15F4N5O and a molecular weight of 381.33 g/mol. Its IUPAC name is 2-fluoro-9-(oxan-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]purin-6-amine.

Molecular Properties

Compound Name2-fluoro-9-(oxan-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]purin-6-amine
PubChem CID162441159
Molecular FormulaC17H15F4N5O
Molecular Weight381.33 g/mol
Exact Mass381.12
IUPAC Name2-fluoro-9-(oxan-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]purin-6-amine
SMILESFc1nc(NCc2cc(F)c(F)c(F)c2)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C17H15F4N5O/c18-10-5-9(6-11(19)13(10)20)7-22-15-14-16(25-17(21)24-15)26(8-23-14)12-3-1-2-4-27-12/h5-6,8,12H,1-4,7H2,(H,22,24,25)
InChIKeyBNYNFCZQMQZJQD-UHFFFAOYSA-N
XLogP3.69
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-9-(oxan-2-yl)-N-[(2,3,6-trifluorophenyl)methyl]purin-6-amine
CID 162441138
2-chloro-5-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol
CID 162441132
2-fluoro-N-[(4-fluorophenyl)methyl]-9-(oxetan-2-yl)purin-6-amine
CID 162441059
2-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]benzene-1,4-diol
CID 162440960
methyl 3-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]benzoate
CID 162440885
5-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]-2-methoxyphenol
CID 162440956
2-fluoro-N-[(2-methylphenyl)methyl]-9-(oxan-2-yl)purin-6-amine
CID 162441039
2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxolan-2-yl)purin-6-amine
CID 162441030
N-[(3-bromophenyl)methyl]-2-fluoro-9-(oxetan-2-yl)purin-6-amine
CID 162441026
2,6-difluoro-9-(oxan-2-yl)purine
CID 155436461
2-fluoro-N-(3-methylbut-3-enyl)-9-(oxepan-2-yl)purin-6-amine
CID 162440855
2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxetan-2-yl)purin-6-amine
CID 162441151

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-9-(oxan-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]purin-6-amine?
The IUPAC name of 2-fluoro-9-(oxan-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]purin-6-amine (CID 162441159) is 2-fluoro-9-(oxan-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]purin-6-amine.
What is the SMILES notation for 2-fluoro-9-(oxan-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]purin-6-amine?
The canonical SMILES for 2-fluoro-9-(oxan-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]purin-6-amine is Fc1nc(NCc2cc(F)c(F)c(F)c2)c2ncn(C3CCCCO3)c2n1.
What is the InChIKey of 2-fluoro-9-(oxan-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]purin-6-amine?
The InChIKey is BNYNFCZQMQZJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N5O/c18-10-5-9(6-11(19)13(10)20)7-22-15-14-16(25-17(21)24-15)26(8-23-14)12-3-1-2-4-27-12/h5-6,8,12H,1-4,7H2,(H,22,24,25).
What are the key properties of 2-fluoro-9-(oxan-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]purin-6-amine?
2-fluoro-9-(oxan-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]purin-6-amine has a molecular weight of 381.33 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-9-(oxan-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]purin-6-amine is sourced from PubChem (CID 162441159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).