1-[2-(6-amino-9-methyl-8-pyridin-2-ylpurin-2-yl)ethynyl]cyclohexan-1-ol

C19H20N6O — CID 10665407

IUPAC1-[2-(6-amino-9-methyl-8-pyridin-2-ylpurin-2-yl)ethynyl]cyclohexan-1-ol
SMILESCn1c(-c2ccccn2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIInChI=1S/C19H20N6O/c1-25-17(13-7-3-6-12-21-13)24-15-16(20)22-14(23-18(15)25)8-11-19(26)9-4-2-5-10-19/h3,6-7,12,26H,2,4-5,9-10H2,1H3,(H2,20,22,23)
InChIKeyGKLFVWBVLGOSKV-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.05
Rot. Bonds1

About 1-[2-(6-amino-9-methyl-8-pyridin-2-ylpurin-2-yl)ethynyl]cyclohexan-1-ol

1-[2-(6-amino-9-methyl-8-pyridin-2-ylpurin-2-yl)ethynyl]cyclohexan-1-ol (PubChem CID 10665407) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is 1-[2-(6-amino-9-methyl-8-pyridin-2-ylpurin-2-yl)ethynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-(6-amino-9-methyl-8-pyridin-2-ylpurin-2-yl)ethynyl]cyclohexan-1-ol
PubChem CID10665407
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name1-[2-(6-amino-9-methyl-8-pyridin-2-ylpurin-2-yl)ethynyl]cyclohexan-1-ol
SMILESCn1c(-c2ccccn2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIInChI=1S/C19H20N6O/c1-25-17(13-7-3-6-12-21-13)24-15-16(20)22-14(23-18(15)25)8-11-19(26)9-4-2-5-10-19/h3,6-7,12,26H,2,4-5,9-10H2,1H3,(H2,20,22,23)
InChIKeyGKLFVWBVLGOSKV-UHFFFAOYSA-N
XLogP2.05
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-amino-9-methyl-8-pyridin-2-ylpurin-2-yl)ethynyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-(6-amino-9-methyl-8-pyridin-2-ylpurin-2-yl)ethynyl]cyclohexan-1-ol (CID 10665407) is 1-[2-(6-amino-9-methyl-8-pyridin-2-ylpurin-2-yl)ethynyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-(6-amino-9-methyl-8-pyridin-2-ylpurin-2-yl)ethynyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-(6-amino-9-methyl-8-pyridin-2-ylpurin-2-yl)ethynyl]cyclohexan-1-ol is Cn1c(-c2ccccn2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21.
What is the InChIKey of 1-[2-(6-amino-9-methyl-8-pyridin-2-ylpurin-2-yl)ethynyl]cyclohexan-1-ol?
The InChIKey is GKLFVWBVLGOSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O/c1-25-17(13-7-3-6-12-21-13)24-15-16(20)22-14(23-18(15)25)8-11-19(26)9-4-2-5-10-19/h3,6-7,12,26H,2,4-5,9-10H2,1H3,(H2,20,22,23).
What are the key properties of 1-[2-(6-amino-9-methyl-8-pyridin-2-ylpurin-2-yl)ethynyl]cyclohexan-1-ol?
1-[2-(6-amino-9-methyl-8-pyridin-2-ylpurin-2-yl)ethynyl]cyclohexan-1-ol has a molecular weight of 348.41 g/mol, XLogP of 2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-amino-9-methyl-8-pyridin-2-ylpurin-2-yl)ethynyl]cyclohexan-1-ol is sourced from PubChem (CID 10665407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).