2-fluoro-2,9-dimethyl-3H-purin-6-amine

C7H10FN5 — CID 167120993

IUPAC2-fluoro-2,9-dimethyl-3H-purin-6-amine
SMILESCn1cnc2c1NC(C)(F)N=C2N
InChIInChI=1S/C7H10FN5/c1-7(8)11-5(9)4-6(12-7)13(2)3-10-4/h3,12H,1-2H3,(H2,9,11)
InChIKeyPXCDLBQKQUKNRD-UHFFFAOYSA-N
MW183.19 g/mol
LogP0.19
Rot. Bonds

About 2-fluoro-2,9-dimethyl-3H-purin-6-amine

2-fluoro-2,9-dimethyl-3H-purin-6-amine (PubChem CID 167120993) has the molecular formula C7H10FN5 and a molecular weight of 183.19 g/mol. Its IUPAC name is 2-fluoro-2,9-dimethyl-3H-purin-6-amine.

Molecular Properties

Compound Name2-fluoro-2,9-dimethyl-3H-purin-6-amine
PubChem CID167120993
Molecular FormulaC7H10FN5
Molecular Weight183.19 g/mol
Exact Mass183.09
IUPAC Name2-fluoro-2,9-dimethyl-3H-purin-6-amine
SMILESCn1cnc2c1NC(C)(F)N=C2N
InChIInChI=1S/C7H10FN5/c1-7(8)11-5(9)4-6(12-7)13(2)3-10-4/h3,12H,1-2H3,(H2,9,11)
InChIKeyPXCDLBQKQUKNRD-UHFFFAOYSA-N
XLogP0.19
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.19
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

9-methyl-2,3-dihydro-1H-purin-6-one
CID 121345580
4-[1-methyl-5-(trifluoromethyl)imidazol-4-yl]aniline
CID 149114187
N,9-dimethyl-2,3-dihydro-1H-purin-6-imine
CID 148696430
1-methylimidazole-4,5-diamine;hydrochloride
CID 55288566
2,9-dimethyl-3,6-dihydropurine
CID 142059765
5-(2,3-dimethylphenyl)-3-methylimidazol-4-amine
CID 62017531
6-amino-3-methylpyrimidin-4-one;ethane
CID 155738630
5-chloro-1-methylimidazol-4-amine
CID 23064494
3-methyl-4,5-dihydrocyclopenta[d]imidazol-6-one
CID 83872240
9-methyl-3,6-dihydropurin-6-amine
CID 59926192
ethane;2-fluoro-9-methylpurin-6-amine
CID 169190539
5-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-methylimidazol-4-amine
CID 64506808

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2,9-dimethyl-3H-purin-6-amine?
The IUPAC name of 2-fluoro-2,9-dimethyl-3H-purin-6-amine (CID 167120993) is 2-fluoro-2,9-dimethyl-3H-purin-6-amine.
What is the SMILES notation for 2-fluoro-2,9-dimethyl-3H-purin-6-amine?
The canonical SMILES for 2-fluoro-2,9-dimethyl-3H-purin-6-amine is Cn1cnc2c1NC(C)(F)N=C2N.
What is the InChIKey of 2-fluoro-2,9-dimethyl-3H-purin-6-amine?
The InChIKey is PXCDLBQKQUKNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FN5/c1-7(8)11-5(9)4-6(12-7)13(2)3-10-4/h3,12H,1-2H3,(H2,9,11).
What are the key properties of 2-fluoro-2,9-dimethyl-3H-purin-6-amine?
2-fluoro-2,9-dimethyl-3H-purin-6-amine has a molecular weight of 183.19 g/mol, XLogP of 0.19, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2,9-dimethyl-3H-purin-6-amine is sourced from PubChem (CID 167120993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).