trans-(1S,3R)-3-methyl-1-[9-prop-2-ynyl-6-(pyridin-2-ylmethylamino)purin-2-yl]cyclohexan-1-ol

C21H24N6O — CID 89327712

IUPACtrans-(1S,3R)-3-methyl-1-[9-prop-2-ynyl-6-(pyridin-2-ylmethylamino)purin-2-yl]cyclohexan-1-ol
SMILESC#CCn1cnc2c(NCc3ccccn3)nc([C@]3(O)CCC[C@@H](C)C3)nc21
InChIInChI=1S/C21H24N6O/c1-3-11-27-14-24-17-18(23-13-16-8-4-5-10-22-16)25-20(26-19(17)27)21(28)9-6-7-15(2)12-21/h1,4-5,8,10,14-15,28H,6-7,9,11-13H2,2H3,(H,23,25,26)/t15-,21+/m1/s1
InChIKeyXJRJFYABMUNXFQ-VFNWGFHPSA-N
MW376.46 g/mol
LogP2.86
Rot. Bonds5

About trans-(1S,3R)-3-methyl-1-[9-prop-2-ynyl-6-(pyridin-2-ylmethylamino)purin-2-yl]cyclohexan-1-ol

trans-(1S,3R)-3-methyl-1-[9-prop-2-ynyl-6-(pyridin-2-ylmethylamino)purin-2-yl]cyclohexan-1-ol (PubChem CID 89327712) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is trans-(1S,3R)-3-methyl-1-[9-prop-2-ynyl-6-(pyridin-2-ylmethylamino)purin-2-yl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3R)-3-methyl-1-[9-prop-2-ynyl-6-(pyridin-2-ylmethylamino)purin-2-yl]cyclohexan-1-ol
PubChem CID89327712
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Nametrans-(1S,3R)-3-methyl-1-[9-prop-2-ynyl-6-(pyridin-2-ylmethylamino)purin-2-yl]cyclohexan-1-ol
SMILESC#CCn1cnc2c(NCc3ccccn3)nc([C@]3(O)CCC[C@@H](C)C3)nc21
InChIInChI=1S/C21H24N6O/c1-3-11-27-14-24-17-18(23-13-16-8-4-5-10-22-16)25-20(26-19(17)27)21(28)9-6-7-15(2)12-21/h1,4-5,8,10,14-15,28H,6-7,9,11-13H2,2H3,(H,23,25,26)/t15-,21+/m1/s1
InChIKeyXJRJFYABMUNXFQ-VFNWGFHPSA-N
XLogP2.86
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze trans-(1S,3R)-3-methyl-1-[9-prop-2-ynyl-6-(pyridin-2-ylmethylamino)purin-2-yl]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-N-(pyridin-2-ylmethyl)cycloheptan-1-amine
CID 65080736
1-amino-N-cyclopropyl-3-methyl-N-(pyridin-2-ylmethyl)cyclohexane-1-carboxamide
CID 64551877
(3-methylpiperidin-1-yl)-[5-(pyridin-2-ylmethylamino)pyrazin-2-yl]methanone
CID 109283106
1-methyl-3-N-(pyridin-2-ylmethyl)pyrazole-3,4-diamine
CID 103077877
[(2R,3S)-5-[2-chloro-6-(pyridin-2-ylmethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 154988342
(4-methylazepan-1-yl)-[3-(pyridin-2-ylmethylamino)phenyl]methanone
CID 126820564
5-methyl-2-N,4-N-bis(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 71922543
4-(2-ethylpiperidin-1-yl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
CID 112893334
3-methyl-1-[[methyl(pyridin-2-ylmethyl)amino]methyl]cyclohexan-1-amine
CID 64554250
N-(pyridin-2-ylmethyl)quinolin-8-amine
CID 20827882
(2S,3S,4R,5R)-5-[2-(5-fluoro-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-3,4-dihydroxy-N-propan-2-yloxolane-2-carboxamide
CID 170317178
2-(3-methylpiperidin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 108999232

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-methyl-1-[9-prop-2-ynyl-6-(pyridin-2-ylmethylamino)purin-2-yl]cyclohexan-1-ol?
The IUPAC name of trans-(1S,3R)-3-methyl-1-[9-prop-2-ynyl-6-(pyridin-2-ylmethylamino)purin-2-yl]cyclohexan-1-ol (CID 89327712) is trans-(1S,3R)-3-methyl-1-[9-prop-2-ynyl-6-(pyridin-2-ylmethylamino)purin-2-yl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,3R)-3-methyl-1-[9-prop-2-ynyl-6-(pyridin-2-ylmethylamino)purin-2-yl]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,3R)-3-methyl-1-[9-prop-2-ynyl-6-(pyridin-2-ylmethylamino)purin-2-yl]cyclohexan-1-ol is C#CCn1cnc2c(NCc3ccccn3)nc([C@]3(O)CCC[C@@H](C)C3)nc21.
What is the InChIKey of trans-(1S,3R)-3-methyl-1-[9-prop-2-ynyl-6-(pyridin-2-ylmethylamino)purin-2-yl]cyclohexan-1-ol?
The InChIKey is XJRJFYABMUNXFQ-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H24N6O/c1-3-11-27-14-24-17-18(23-13-16-8-4-5-10-22-16)25-20(26-19(17)27)21(28)9-6-7-15(2)12-21/h1,4-5,8,10,14-15,28H,6-7,9,11-13H2,2H3,(H,23,25,26)/t15-,21+/m1/s1.
What are the key properties of trans-(1S,3R)-3-methyl-1-[9-prop-2-ynyl-6-(pyridin-2-ylmethylamino)purin-2-yl]cyclohexan-1-ol?
trans-(1S,3R)-3-methyl-1-[9-prop-2-ynyl-6-(pyridin-2-ylmethylamino)purin-2-yl]cyclohexan-1-ol has a molecular weight of 376.46 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-methyl-1-[9-prop-2-ynyl-6-(pyridin-2-ylmethylamino)purin-2-yl]cyclohexan-1-ol is sourced from PubChem (CID 89327712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).