(1S,4R,9S,10R)-10-methyl-12-(7H-purin-6-yl)-3,12-diazatricyclo[7.2.1.04,10]dodecane

C16H22N6 — CID 124945346

IUPAC(1S,4R,9S,10R)-10-methyl-12-(7H-purin-6-yl)-3,12-diazatricyclo[7.2.1.04,10]dodecane
SMILESC[C@@]12C[C@H]3CN[C@@H]1CCCC[C@@H]2N3c1ncnc2nc[nH]c12
InChIInChI=1S/C16H22N6/c1-16-6-10-7-17-11(16)4-2-3-5-12(16)22(10)15-13-14(19-8-18-13)20-9-21-15/h8-12,17H,2-7H2,1H3,(H,18,19,20,21)/t10-,11+,12-,16+/m0/s1
InChIKeyBQHFXUXBMCXLLD-MEQWQQMJSA-N
MW298.39 g/mol
LogP1.85
Rot. Bonds1

About (1S,4R,9S,10R)-10-methyl-12-(7H-purin-6-yl)-3,12-diazatricyclo[7.2.1.04,10]dodecane

(1S,4R,9S,10R)-10-methyl-12-(7H-purin-6-yl)-3,12-diazatricyclo[7.2.1.04,10]dodecane (PubChem CID 124945346) has the molecular formula C16H22N6 and a molecular weight of 298.39 g/mol. Its IUPAC name is (1S,4R,9S,10R)-10-methyl-12-(7H-purin-6-yl)-3,12-diazatricyclo[7.2.1.04,10]dodecane.

Molecular Properties

Compound Name(1S,4R,9S,10R)-10-methyl-12-(7H-purin-6-yl)-3,12-diazatricyclo[7.2.1.04,10]dodecane
PubChem CID124945346
Molecular FormulaC16H22N6
Molecular Weight298.39 g/mol
Exact Mass298.19
IUPAC Name(1S,4R,9S,10R)-10-methyl-12-(7H-purin-6-yl)-3,12-diazatricyclo[7.2.1.04,10]dodecane
SMILESC[C@@]12C[C@H]3CN[C@@H]1CCCC[C@@H]2N3c1ncnc2nc[nH]c12
InChIInChI=1S/C16H22N6/c1-16-6-10-7-17-11(16)4-2-3-5-12(16)22(10)15-13-14(19-8-18-13)20-9-21-15/h8-12,17H,2-7H2,1H3,(H,18,19,20,21)/t10-,11+,12-,16+/m0/s1
InChIKeyBQHFXUXBMCXLLD-MEQWQQMJSA-N
XLogP1.85
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,4R,10R)-10-methyl-12-(7H-purin-6-yl)-3,12-diazatricyclo[7.2.1.04,10]dodecane
CID 110134554
(1S,4R,9R)-3,9-dimethyl-11-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane
CID 155987183
(1S,2R,4R,9R)-2-benzyl-3,9-dimethyl-11-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane
CID 155987231
(1S,2S,4R,9S)-2-benzyl-9,11-dimethyl-3-(7H-purin-6-yl)-3,11-diazatricyclo[6.2.1.04,9]undecane
CID 155987262
6-(2-methylpiperidin-1-yl)-7H-purine
CID 131955162
3-phenyl-8-(7H-purin-6-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 110218964
2-[8-(7H-purin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79610586
6-(3-methylpiperazin-1-yl)-7H-purine
CID 62479456
N-methyl-1-(7H-purin-6-yl)piperidin-3-amine
CID 62545839
6-(4-chloropiperidin-1-yl)-7H-purine
CID 63388487
6-(2-azaspiro[3.3]heptan-2-yl)-7H-purine
CID 166304856
[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-pyridazin-3-ylmethanone
CID 110140178

Frequently Asked Questions

What is the IUPAC name of (1S,4R,9S,10R)-10-methyl-12-(7H-purin-6-yl)-3,12-diazatricyclo[7.2.1.04,10]dodecane?
The IUPAC name of (1S,4R,9S,10R)-10-methyl-12-(7H-purin-6-yl)-3,12-diazatricyclo[7.2.1.04,10]dodecane (CID 124945346) is (1S,4R,9S,10R)-10-methyl-12-(7H-purin-6-yl)-3,12-diazatricyclo[7.2.1.04,10]dodecane.
What is the SMILES notation for (1S,4R,9S,10R)-10-methyl-12-(7H-purin-6-yl)-3,12-diazatricyclo[7.2.1.04,10]dodecane?
The canonical SMILES for (1S,4R,9S,10R)-10-methyl-12-(7H-purin-6-yl)-3,12-diazatricyclo[7.2.1.04,10]dodecane is C[C@@]12C[C@H]3CN[C@@H]1CCCC[C@@H]2N3c1ncnc2nc[nH]c12.
What is the InChIKey of (1S,4R,9S,10R)-10-methyl-12-(7H-purin-6-yl)-3,12-diazatricyclo[7.2.1.04,10]dodecane?
The InChIKey is BQHFXUXBMCXLLD-MEQWQQMJSA-N. The full InChI is InChI=1S/C16H22N6/c1-16-6-10-7-17-11(16)4-2-3-5-12(16)22(10)15-13-14(19-8-18-13)20-9-21-15/h8-12,17H,2-7H2,1H3,(H,18,19,20,21)/t10-,11+,12-,16+/m0/s1.
What are the key properties of (1S,4R,9S,10R)-10-methyl-12-(7H-purin-6-yl)-3,12-diazatricyclo[7.2.1.04,10]dodecane?
(1S,4R,9S,10R)-10-methyl-12-(7H-purin-6-yl)-3,12-diazatricyclo[7.2.1.04,10]dodecane has a molecular weight of 298.39 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,9S,10R)-10-methyl-12-(7H-purin-6-yl)-3,12-diazatricyclo[7.2.1.04,10]dodecane is sourced from PubChem (CID 124945346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).