1-[2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]ethynyl]cyclohexan-1-ol

C23H27N5O — CID 6538933

IUPAC1-[2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]ethynyl]cyclohexan-1-ol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(C#CC3(O)CCCCC3)nc21
InChIInChI=1S/C23H27N5O/c1-17(2)28-16-25-20-21(24-15-18-9-5-3-6-10-18)26-19(27-22(20)28)11-14-23(29)12-7-4-8-13-23/h3,5-6,9-10,16-17,29H,4,7-8,12-13,15H2,1-2H3,(H,24,26,27)
InChIKeyDRITYQJAVJNEDL-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.07
Rot. Bonds4

About 1-[2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]ethynyl]cyclohexan-1-ol

1-[2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]ethynyl]cyclohexan-1-ol (PubChem CID 6538933) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]ethynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]ethynyl]cyclohexan-1-ol
PubChem CID6538933
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name1-[2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]ethynyl]cyclohexan-1-ol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(C#CC3(O)CCCCC3)nc21
InChIInChI=1S/C23H27N5O/c1-17(2)28-16-25-20-21(24-15-18-9-5-3-6-10-18)26-19(27-22(20)28)11-14-23(29)12-7-4-8-13-23/h3,5-6,9-10,16-17,29H,4,7-8,12-13,15H2,1-2H3,(H,24,26,27)
InChIKeyDRITYQJAVJNEDL-UHFFFAOYSA-N
XLogP4.07
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(benzylamino)-9-propan-2-ylpurin-2-yl]ethynyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]ethynyl]cyclohexan-1-ol (CID 6538933) is 1-[2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]ethynyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]ethynyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]ethynyl]cyclohexan-1-ol is CC(C)n1cnc2c(NCc3ccccc3)nc(C#CC3(O)CCCCC3)nc21.
What is the InChIKey of 1-[2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]ethynyl]cyclohexan-1-ol?
The InChIKey is DRITYQJAVJNEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-17(2)28-16-25-20-21(24-15-18-9-5-3-6-10-18)26-19(27-22(20)28)11-14-23(29)12-7-4-8-13-23/h3,5-6,9-10,16-17,29H,4,7-8,12-13,15H2,1-2H3,(H,24,26,27).
What are the key properties of 1-[2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]ethynyl]cyclohexan-1-ol?
1-[2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]ethynyl]cyclohexan-1-ol has a molecular weight of 389.50 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]ethynyl]cyclohexan-1-ol is sourced from PubChem (CID 6538933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).