2-N-[(1R,3S)-4-amino-3-fluorocyclohexyl]-6-N-benzyl-9-cyclopentylpurine-2,6-diamine

C23H30FN7 — CID 69348559

IUPAC2-N-[(1R,3S)-4-amino-3-fluorocyclohexyl]-6-N-benzyl-9-cyclopentylpurine-2,6-diamine
SMILESNC1CC[C@@H](Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)C[C@@H]1F
InChIInChI=1S/C23H30FN7/c24-18-12-16(10-11-19(18)25)28-23-29-21(26-13-15-6-2-1-3-7-15)20-22(30-23)31(14-27-20)17-8-4-5-9-17/h1-3,6-7,14,16-19H,4-5,8-13,25H2,(H2,26,28,29,30)/t16-,18+,19?/m1/s1
InChIKeyLTFAQETWMJPNII-FAZYOCGDSA-N
MW423.54 g/mol
LogP4.18
Rot. Bonds6

About 2-N-[(1R,3S)-4-amino-3-fluorocyclohexyl]-6-N-benzyl-9-cyclopentylpurine-2,6-diamine

2-N-[(1R,3S)-4-amino-3-fluorocyclohexyl]-6-N-benzyl-9-cyclopentylpurine-2,6-diamine (PubChem CID 69348559) has the molecular formula C23H30FN7 and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-N-[(1R,3S)-4-amino-3-fluorocyclohexyl]-6-N-benzyl-9-cyclopentylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-[(1R,3S)-4-amino-3-fluorocyclohexyl]-6-N-benzyl-9-cyclopentylpurine-2,6-diamine
PubChem CID69348559
Molecular FormulaC23H30FN7
Molecular Weight423.54 g/mol
Exact Mass423.25
IUPAC Name2-N-[(1R,3S)-4-amino-3-fluorocyclohexyl]-6-N-benzyl-9-cyclopentylpurine-2,6-diamine
SMILESNC1CC[C@@H](Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)C[C@@H]1F
InChIInChI=1S/C23H30FN7/c24-18-12-16(10-11-19(18)25)28-23-29-21(26-13-15-6-2-1-3-7-15)20-22(30-23)31(14-27-20)17-8-4-5-9-17/h1-3,6-7,14,16-19H,4-5,8-13,25H2,(H2,26,28,29,30)/t16-,18+,19?/m1/s1
InChIKeyLTFAQETWMJPNII-FAZYOCGDSA-N
XLogP4.18
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-N-[(1R,3S)-4-amino-3-fluorocyclohexyl]-6-N-benzyl-9-cyclopentylpurine-2,6-diamine with MolForge

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Launch Full Analysis

Related Compounds

6-N-benzyl-2-N-cyclohexyl-9-cyclopentylpurine-2,6-diamine
CID 59552324
2-N-(4-amino-3-methylcyclohexyl)-6-N-[[6-(2-aminophenyl)-3-pyridinyl]methyl]-9-cyclopentylpurine-2,6-diamine
CID 144680088
2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 18473431
N-benzyl-9-cyclopentyl-2-fluoropurin-6-amine
CID 118671240
N-benzyl-9-cyclopentyl-2-iodopurin-6-amine
CID 6538908
2-N-(4-aminocyclohexyl)-6-N-benzyl-9-(oxolan-3-yl)purine-2,6-diamine;dihydrochloride
CID 18457591
2-N-(4-aminocyclohexyl)-6-N-[(1-benzylpiperidin-4-yl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 22896358
4-[[9-cyclopentyl-6-[(4-pyrazol-1-ylphenyl)methylamino]purin-2-yl]amino]cyclohexan-1-ol
CID 90332835
3-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide;dihydrochloride
CID 18457555
4-N-[9-cyclopentyl-6-[2-(2-phenylethyl)hydrazinyl]purin-2-yl]cyclohexane-1,4-diamine
CID 18473325
4-[[9-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]cyclohexan-1-ol
CID 117089373
6-N-benzyl-9-cyclohexyl-2-N-pyrazin-2-ylpurine-2,6-diamine
CID 117093752

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1R,3S)-4-amino-3-fluorocyclohexyl]-6-N-benzyl-9-cyclopentylpurine-2,6-diamine?
The IUPAC name of 2-N-[(1R,3S)-4-amino-3-fluorocyclohexyl]-6-N-benzyl-9-cyclopentylpurine-2,6-diamine (CID 69348559) is 2-N-[(1R,3S)-4-amino-3-fluorocyclohexyl]-6-N-benzyl-9-cyclopentylpurine-2,6-diamine.
What is the SMILES notation for 2-N-[(1R,3S)-4-amino-3-fluorocyclohexyl]-6-N-benzyl-9-cyclopentylpurine-2,6-diamine?
The canonical SMILES for 2-N-[(1R,3S)-4-amino-3-fluorocyclohexyl]-6-N-benzyl-9-cyclopentylpurine-2,6-diamine is NC1CC[C@@H](Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)C[C@@H]1F.
What is the InChIKey of 2-N-[(1R,3S)-4-amino-3-fluorocyclohexyl]-6-N-benzyl-9-cyclopentylpurine-2,6-diamine?
The InChIKey is LTFAQETWMJPNII-FAZYOCGDSA-N. The full InChI is InChI=1S/C23H30FN7/c24-18-12-16(10-11-19(18)25)28-23-29-21(26-13-15-6-2-1-3-7-15)20-22(30-23)31(14-27-20)17-8-4-5-9-17/h1-3,6-7,14,16-19H,4-5,8-13,25H2,(H2,26,28,29,30)/t16-,18+,19?/m1/s1.
What are the key properties of 2-N-[(1R,3S)-4-amino-3-fluorocyclohexyl]-6-N-benzyl-9-cyclopentylpurine-2,6-diamine?
2-N-[(1R,3S)-4-amino-3-fluorocyclohexyl]-6-N-benzyl-9-cyclopentylpurine-2,6-diamine has a molecular weight of 423.54 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1R,3S)-4-amino-3-fluorocyclohexyl]-6-N-benzyl-9-cyclopentylpurine-2,6-diamine is sourced from PubChem (CID 69348559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).