2-fluoro-N-(3-methylbut-3-enyl)-9-(oxepan-2-yl)purin-6-amine

C16H22FN5O — CID 162440855

IUPAC2-fluoro-N-(3-methylbut-3-enyl)-9-(oxepan-2-yl)purin-6-amine
SMILESC=C(C)CCNc1nc(F)nc2c1ncn2C1CCCCCO1
InChIInChI=1S/C16H22FN5O/c1-11(2)7-8-18-14-13-15(21-16(17)20-14)22(10-19-13)12-6-4-3-5-9-23-12/h10,12H,1,3-9H2,2H3,(H,18,20,21)
InChIKeyCYHSHRZSDSVXRD-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.43
Rot. Bonds5

About 2-fluoro-N-(3-methylbut-3-enyl)-9-(oxepan-2-yl)purin-6-amine

2-fluoro-N-(3-methylbut-3-enyl)-9-(oxepan-2-yl)purin-6-amine (PubChem CID 162440855) has the molecular formula C16H22FN5O and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-fluoro-N-(3-methylbut-3-enyl)-9-(oxepan-2-yl)purin-6-amine.

Molecular Properties

Compound Name2-fluoro-N-(3-methylbut-3-enyl)-9-(oxepan-2-yl)purin-6-amine
PubChem CID162440855
Molecular FormulaC16H22FN5O
Molecular Weight319.38 g/mol
Exact Mass319.18
IUPAC Name2-fluoro-N-(3-methylbut-3-enyl)-9-(oxepan-2-yl)purin-6-amine
SMILESC=C(C)CCNc1nc(F)nc2c1ncn2C1CCCCCO1
InChIInChI=1S/C16H22FN5O/c1-11(2)7-8-18-14-13-15(21-16(17)20-14)22(10-19-13)12-6-4-3-5-9-23-12/h10,12H,1,3-9H2,2H3,(H,18,20,21)
InChIKeyCYHSHRZSDSVXRD-UHFFFAOYSA-N
XLogP3.43
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-(3-methylbut-3-enyl)-9-(oxolan-2-yl)purin-6-amine
CID 162440908
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-fluoro-9-(oxan-2-yl)-N-[(2,3,6-trifluorophenyl)methyl]purin-6-amine
CID 162441138
2,6-difluoro-9-(oxan-2-yl)purine
CID 155436461
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-chloro-5-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]phenol
CID 162441132
4-N-[2-fluoro-9-(oxan-2-yl)purin-6-yl]benzene-1,4-diamine
CID 146574821
N-(4-ethoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine
CID 146575289
4-[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]-3-methylphenol
CID 162440938

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(3-methylbut-3-enyl)-9-(oxepan-2-yl)purin-6-amine?
The IUPAC name of 2-fluoro-N-(3-methylbut-3-enyl)-9-(oxepan-2-yl)purin-6-amine (CID 162440855) is 2-fluoro-N-(3-methylbut-3-enyl)-9-(oxepan-2-yl)purin-6-amine.
What is the SMILES notation for 2-fluoro-N-(3-methylbut-3-enyl)-9-(oxepan-2-yl)purin-6-amine?
The canonical SMILES for 2-fluoro-N-(3-methylbut-3-enyl)-9-(oxepan-2-yl)purin-6-amine is C=C(C)CCNc1nc(F)nc2c1ncn2C1CCCCCO1.
What is the InChIKey of 2-fluoro-N-(3-methylbut-3-enyl)-9-(oxepan-2-yl)purin-6-amine?
The InChIKey is CYHSHRZSDSVXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O/c1-11(2)7-8-18-14-13-15(21-16(17)20-14)22(10-19-13)12-6-4-3-5-9-23-12/h10,12H,1,3-9H2,2H3,(H,18,20,21).
What are the key properties of 2-fluoro-N-(3-methylbut-3-enyl)-9-(oxepan-2-yl)purin-6-amine?
2-fluoro-N-(3-methylbut-3-enyl)-9-(oxepan-2-yl)purin-6-amine has a molecular weight of 319.38 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(3-methylbut-3-enyl)-9-(oxepan-2-yl)purin-6-amine is sourced from PubChem (CID 162440855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).