N-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-2-fluoro-9-methylpurin-6-amine

C18H26FN5 — CID 146289665

IUPACN-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-2-fluoro-9-methylpurin-6-amine
SMILESCC1CC2CC(C)CC(CNc3nc(F)nc4c3ncn4C)(C1)C2
InChIInChI=1S/C18H26FN5/c1-11-4-13-5-12(2)7-18(6-11,8-13)9-20-15-14-16(23-17(19)22-15)24(3)10-21-14/h10-13H,4-9H2,1-3H3,(H,20,22,23)
InChIKeyJUDGBAYSBMMDPZ-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.77
Rot. Bonds3

About N-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-2-fluoro-9-methylpurin-6-amine

N-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-2-fluoro-9-methylpurin-6-amine (PubChem CID 146289665) has the molecular formula C18H26FN5 and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-2-fluoro-9-methylpurin-6-amine.

Molecular Properties

Compound NameN-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-2-fluoro-9-methylpurin-6-amine
PubChem CID146289665
Molecular FormulaC18H26FN5
Molecular Weight331.44 g/mol
Exact Mass331.22
IUPAC NameN-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-2-fluoro-9-methylpurin-6-amine
SMILESCC1CC2CC(C)CC(CNc3nc(F)nc4c3ncn4C)(C1)C2
InChIInChI=1S/C18H26FN5/c1-11-4-13-5-12(2)7-18(6-11,8-13)9-20-15-14-16(23-17(19)22-15)24(3)10-21-14/h10-13H,4-9H2,1-3H3,(H,20,22,23)
InChIKeyJUDGBAYSBMMDPZ-UHFFFAOYSA-N
XLogP3.77
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-2-fluoro-9-methylpurin-6-amine?
The IUPAC name of N-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-2-fluoro-9-methylpurin-6-amine (CID 146289665) is N-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-2-fluoro-9-methylpurin-6-amine.
What is the SMILES notation for N-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-2-fluoro-9-methylpurin-6-amine?
The canonical SMILES for N-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-2-fluoro-9-methylpurin-6-amine is CC1CC2CC(C)CC(CNc3nc(F)nc4c3ncn4C)(C1)C2.
What is the InChIKey of N-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-2-fluoro-9-methylpurin-6-amine?
The InChIKey is JUDGBAYSBMMDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5/c1-11-4-13-5-12(2)7-18(6-11,8-13)9-20-15-14-16(23-17(19)22-15)24(3)10-21-14/h10-13H,4-9H2,1-3H3,(H,20,22,23).
What are the key properties of N-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-2-fluoro-9-methylpurin-6-amine?
N-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-2-fluoro-9-methylpurin-6-amine has a molecular weight of 331.44 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methyl]-2-fluoro-9-methylpurin-6-amine is sourced from PubChem (CID 146289665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).