N-(2-fluorophenyl)-2-(methylideneamino)-9-(oxan-4-yl)purin-8-amine

C17H17FN6O — CID 123330394

IUPACN-(2-fluorophenyl)-2-(methylideneamino)-9-(oxan-4-yl)purin-8-amine
SMILESC=Nc1ncc2nc(Nc3ccccc3F)n(C3CCOCC3)c2n1
InChIInChI=1S/C17H17FN6O/c1-19-16-20-10-14-15(23-16)24(11-6-8-25-9-7-11)17(22-14)21-13-5-3-2-4-12(13)18/h2-5,10-11H,1,6-9H2,(H,21,22)
InChIKeyTVFSJLCJFYPCCA-UHFFFAOYSA-N
MW340.36 g/mol
LogP3.39
Rot. Bonds4

About N-(2-fluorophenyl)-2-(methylideneamino)-9-(oxan-4-yl)purin-8-amine

N-(2-fluorophenyl)-2-(methylideneamino)-9-(oxan-4-yl)purin-8-amine (PubChem CID 123330394) has the molecular formula C17H17FN6O and a molecular weight of 340.36 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-(methylideneamino)-9-(oxan-4-yl)purin-8-amine.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-(methylideneamino)-9-(oxan-4-yl)purin-8-amine
PubChem CID123330394
Molecular FormulaC17H17FN6O
Molecular Weight340.36 g/mol
Exact Mass340.14
IUPAC NameN-(2-fluorophenyl)-2-(methylideneamino)-9-(oxan-4-yl)purin-8-amine
SMILESC=Nc1ncc2nc(Nc3ccccc3F)n(C3CCOCC3)c2n1
InChIInChI=1S/C17H17FN6O/c1-19-16-20-10-14-15(23-16)24(11-6-8-25-9-7-11)17(22-14)21-13-5-3-2-4-12(13)18/h2-5,10-11H,1,6-9H2,(H,21,22)
InChIKeyTVFSJLCJFYPCCA-UHFFFAOYSA-N
XLogP3.39
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-aminocyclohexyl)methyl]-N-(2-fluorophenyl)-9-(oxan-4-yl)purin-8-amine
CID 148812916
ethane;9-(oxan-4-yl)-2-N-phenyl-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine
CID 168982679
4-[[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]phenol
CID 59383919
2-(cyclobutylmethyl)-9-cyclopentyl-N-(2-fluorophenyl)purin-8-amine
CID 162191161
2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2-fluorophenyl)purine-2,8-diamine
CID 57392289
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane
CID 159515846
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(3-methylphenyl)purine-2,8-diamine
CID 67574383
8-N-(2,6-difluorophenyl)-2-N-(oxan-4-yl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine;methane
CID 161099731
4-[[2-(2-fluoroanilino)-1-[(3S)-oxolan-3-yl]imidazo[4,5-c]pyridin-6-yl]amino]cyclohexan-1-ol
CID 141369469
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane
CID 158512271
4-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol
CID 157086612
N-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfinamide
CID 143262171

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-(methylideneamino)-9-(oxan-4-yl)purin-8-amine?
The IUPAC name of N-(2-fluorophenyl)-2-(methylideneamino)-9-(oxan-4-yl)purin-8-amine (CID 123330394) is N-(2-fluorophenyl)-2-(methylideneamino)-9-(oxan-4-yl)purin-8-amine.
What is the SMILES notation for N-(2-fluorophenyl)-2-(methylideneamino)-9-(oxan-4-yl)purin-8-amine?
The canonical SMILES for N-(2-fluorophenyl)-2-(methylideneamino)-9-(oxan-4-yl)purin-8-amine is C=Nc1ncc2nc(Nc3ccccc3F)n(C3CCOCC3)c2n1.
What is the InChIKey of N-(2-fluorophenyl)-2-(methylideneamino)-9-(oxan-4-yl)purin-8-amine?
The InChIKey is TVFSJLCJFYPCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O/c1-19-16-20-10-14-15(23-16)24(11-6-8-25-9-7-11)17(22-14)21-13-5-3-2-4-12(13)18/h2-5,10-11H,1,6-9H2,(H,21,22).
What are the key properties of N-(2-fluorophenyl)-2-(methylideneamino)-9-(oxan-4-yl)purin-8-amine?
N-(2-fluorophenyl)-2-(methylideneamino)-9-(oxan-4-yl)purin-8-amine has a molecular weight of 340.36 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-(methylideneamino)-9-(oxan-4-yl)purin-8-amine is sourced from PubChem (CID 123330394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).