2-fluoro-9-propan-2-yl-4,5-dihydropurin-6-amine

C8H12FN5 — CID 166765041

IUPAC2-fluoro-9-propan-2-yl-4,5-dihydropurin-6-amine
SMILESCC(C)N1C=NC2C(N)=NC(F)=NC21
InChIInChI=1S/C8H12FN5/c1-4(2)14-3-11-5-6(10)12-8(9)13-7(5)14/h3-5,7H,1-2H3,(H2,10,12,13)
InChIKeyYYCSWQSSHBECJX-UHFFFAOYSA-N
MW197.22 g/mol
LogP0.13
Rot. Bonds1

About 2-fluoro-9-propan-2-yl-4,5-dihydropurin-6-amine

2-fluoro-9-propan-2-yl-4,5-dihydropurin-6-amine (PubChem CID 166765041) has the molecular formula C8H12FN5 and a molecular weight of 197.22 g/mol. Its IUPAC name is 2-fluoro-9-propan-2-yl-4,5-dihydropurin-6-amine.

Molecular Properties

Compound Name2-fluoro-9-propan-2-yl-4,5-dihydropurin-6-amine
PubChem CID166765041
Molecular FormulaC8H12FN5
Molecular Weight197.22 g/mol
Exact Mass197.11
IUPAC Name2-fluoro-9-propan-2-yl-4,5-dihydropurin-6-amine
SMILESCC(C)N1C=NC2C(N)=NC(F)=NC21
InChIInChI=1S/C8H12FN5/c1-4(2)14-3-11-5-6(10)12-8(9)13-7(5)14/h3-5,7H,1-2H3,(H2,10,12,13)
InChIKeyYYCSWQSSHBECJX-UHFFFAOYSA-N
XLogP0.13
TPSA66.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-9-propan-2-yl-4,5-dihydropurin-6-amine?
The IUPAC name of 2-fluoro-9-propan-2-yl-4,5-dihydropurin-6-amine (CID 166765041) is 2-fluoro-9-propan-2-yl-4,5-dihydropurin-6-amine.
What is the SMILES notation for 2-fluoro-9-propan-2-yl-4,5-dihydropurin-6-amine?
The canonical SMILES for 2-fluoro-9-propan-2-yl-4,5-dihydropurin-6-amine is CC(C)N1C=NC2C(N)=NC(F)=NC21.
What is the InChIKey of 2-fluoro-9-propan-2-yl-4,5-dihydropurin-6-amine?
The InChIKey is YYCSWQSSHBECJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN5/c1-4(2)14-3-11-5-6(10)12-8(9)13-7(5)14/h3-5,7H,1-2H3,(H2,10,12,13).
What are the key properties of 2-fluoro-9-propan-2-yl-4,5-dihydropurin-6-amine?
2-fluoro-9-propan-2-yl-4,5-dihydropurin-6-amine has a molecular weight of 197.22 g/mol, XLogP of 0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-9-propan-2-yl-4,5-dihydropurin-6-amine is sourced from PubChem (CID 166765041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).