4-[6-amino-9-(4-methylcyclohexyl)purin-2-yl]-2-methylbut-3-yn-2-ol

C17H23N5O — CID 134214744

IUPAC4-[6-amino-9-(4-methylcyclohexyl)purin-2-yl]-2-methylbut-3-yn-2-ol
SMILESCC1CCC(n2cnc3c(N)nc(C#CC(C)(C)O)nc32)CC1
InChIInChI=1S/C17H23N5O/c1-11-4-6-12(7-5-11)22-10-19-14-15(18)20-13(21-16(14)22)8-9-17(2,3)23/h10-12,23H,4-7H2,1-3H3,(H2,18,20,21)
InChIKeyFFXKVZVXGXBMSP-UHFFFAOYSA-N
MW313.41 g/mol
LogP2.28
Rot. Bonds1

About 4-[6-amino-9-(4-methylcyclohexyl)purin-2-yl]-2-methylbut-3-yn-2-ol

4-[6-amino-9-(4-methylcyclohexyl)purin-2-yl]-2-methylbut-3-yn-2-ol (PubChem CID 134214744) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 4-[6-amino-9-(4-methylcyclohexyl)purin-2-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[6-amino-9-(4-methylcyclohexyl)purin-2-yl]-2-methylbut-3-yn-2-ol
PubChem CID134214744
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name4-[6-amino-9-(4-methylcyclohexyl)purin-2-yl]-2-methylbut-3-yn-2-ol
SMILESCC1CCC(n2cnc3c(N)nc(C#CC(C)(C)O)nc32)CC1
InChIInChI=1S/C17H23N5O/c1-11-4-6-12(7-5-11)22-10-19-14-15(18)20-13(21-16(14)22)8-9-17(2,3)23/h10-12,23H,4-7H2,1-3H3,(H2,18,20,21)
InChIKeyFFXKVZVXGXBMSP-UHFFFAOYSA-N
XLogP2.28
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[6-amino-9-(4-methylcyclohexyl)purin-2-yl]-2-methylbut-3-yn-2-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-(6-amino-2-ethynylpurin-9-yl)cyclohexane-1-carboxylic acid
CID 134214774
9-(4-methylcyclohexyl)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)purin-6-amine
CID 134214623
(2R,5R)-2-[6-amino-2-(2-cyclopropylethynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57277694
trans-(1R,2R)-4-(2,6-diaminopurin-9-yl)cyclopentane-1,2-diol
CID 73050804
5-[6-amino-2-[2-(4-tert-butyl-1-hydroxycyclohexyl)ethynyl]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid
CID 21093383
9-methyl-2-prop-1-ynylpurin-6-amine
CID 58861794
2-(6-amino-2-prop-1-ynylpurin-9-yl)-5-methyloxolane-3,4-diol;benzene;yttrium
CID 59936255
(3R,4S)-2-[6-amino-2-(3-iodobut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 89167313
(2R,3R,4S,5R)-2-[6-amino-2-(4-methylcyclohexyl)oxypurin-9-yl]-5-methyloxolane-3,4-diol
CID 56670160
1-[2-[6-amino-9-(cyclopropylmethyl)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 69322515
5,7-dichloro-3-cyclopentylimidazo[4,5-b]pyridine;ethane;propane-2,2-diol
CID 162735522
(3R,4S,5R)-2-(6-amino-2-oct-1-ynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875357

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-9-(4-methylcyclohexyl)purin-2-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[6-amino-9-(4-methylcyclohexyl)purin-2-yl]-2-methylbut-3-yn-2-ol (CID 134214744) is 4-[6-amino-9-(4-methylcyclohexyl)purin-2-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[6-amino-9-(4-methylcyclohexyl)purin-2-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[6-amino-9-(4-methylcyclohexyl)purin-2-yl]-2-methylbut-3-yn-2-ol is CC1CCC(n2cnc3c(N)nc(C#CC(C)(C)O)nc32)CC1.
What is the InChIKey of 4-[6-amino-9-(4-methylcyclohexyl)purin-2-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is FFXKVZVXGXBMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-11-4-6-12(7-5-11)22-10-19-14-15(18)20-13(21-16(14)22)8-9-17(2,3)23/h10-12,23H,4-7H2,1-3H3,(H2,18,20,21).
What are the key properties of 4-[6-amino-9-(4-methylcyclohexyl)purin-2-yl]-2-methylbut-3-yn-2-ol?
4-[6-amino-9-(4-methylcyclohexyl)purin-2-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 313.41 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-9-(4-methylcyclohexyl)purin-2-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 134214744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).