4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine

C16H17FN6O — CID 146574821

IUPAC4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine
SMILESNc1ccc(Nc2nc(F)nc3c2ncn3C2CCCCO2)cc1
InChIInChI=1S/C16H17FN6O/c17-16-21-14(20-11-6-4-10(18)5-7-11)13-15(22-16)23(9-19-13)12-3-1-2-8-24-12/h4-7,9,12H,1-3,8,18H2,(H,20,21,22)
InChIKeyMSXFWXPXLSHNDQ-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.99
Rot. Bonds3

About 4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine

4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine (PubChem CID 146574821) has the molecular formula C16H17FN6O and a molecular weight of 328.35 g/mol. Its IUPAC name is 4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine
PubChem CID146574821
Molecular FormulaC16H17FN6O
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Name4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine
SMILESNc1ccc(Nc2nc(F)nc3c2ncn3C2CCCCO2)cc1
InChIInChI=1S/C16H17FN6O/c17-16-21-14(20-11-6-4-10(18)5-7-11)13-15(22-16)23(9-19-13)12-3-1-2-8-24-12/h4-7,9,12H,1-3,8,18H2,(H,20,21,22)
InChIKeyMSXFWXPXLSHNDQ-UHFFFAOYSA-N
XLogP2.99
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine
CID 146575289
2,6-difluoro-9-(oxan-2-yl)purine
CID 155436461
2-bromo-N-(4-chlorophenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574830
N-(2,3-difluorophenyl)-2-fluoro-9-(oxolan-2-yl)purin-6-amine
CID 146574673
N-(2-chlorophenyl)-2-fluoro-9-(oxolan-2-yl)purin-6-amine
CID 146575044
N-(4-chlorophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
CID 146574646
N-(4-bromophenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
CID 146574919
4-[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]-3-methylphenol
CID 162440938
N-(2,3-dimethoxyphenyl)-2-fluoro-9-(oxepan-2-yl)purin-6-amine
CID 162440937
N-(2-chloro-3-methoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine
CID 146575313
2-fluoro-9-(oxan-2-yl)-N-[(2,3,6-trifluorophenyl)methyl]purin-6-amine
CID 162441138
6-(4-aminoanilino)-9-(oxolan-2-yl)-1H-purine-2-thione
CID 146575058

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine?
The IUPAC name of 4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine (CID 146574821) is 4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine is Nc1ccc(Nc2nc(F)nc3c2ncn3C2CCCCO2)cc1.
What is the InChIKey of 4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine?
The InChIKey is MSXFWXPXLSHNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6O/c17-16-21-14(20-11-6-4-10(18)5-7-11)13-15(22-16)23(9-19-13)12-3-1-2-8-24-12/h4-7,9,12H,1-3,8,18H2,(H,20,21,22).
What are the key properties of 4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine?
4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine has a molecular weight of 328.35 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine is sourced from PubChem (CID 146574821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).