1-[2-[6-amino-8-(3-fluoro-4-methylphenyl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol

C21H22FN5O — CID 20593860

IUPAC1-[2-[6-amino-8-(3-fluoro-4-methylphenyl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol
SMILESCc1ccc(-c2nc3c(N)nc(C#CC4(O)CCCCC4)nc3n2C)cc1F
InChIInChI=1S/C21H22FN5O/c1-13-6-7-14(12-15(13)22)19-26-17-18(23)24-16(25-20(17)27(19)2)8-11-21(28)9-4-3-5-10-21/h6-7,12,28H,3-5,9-10H2,1-2H3,(H2,23,24,25)
InChIKeyCISZZMQMCKJGCE-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.11
Rot. Bonds1

About 1-[2-[6-amino-8-(3-fluoro-4-methylphenyl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol

1-[2-[6-amino-8-(3-fluoro-4-methylphenyl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol (PubChem CID 20593860) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-[2-[6-amino-8-(3-fluoro-4-methylphenyl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-[6-amino-8-(3-fluoro-4-methylphenyl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol
PubChem CID20593860
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name1-[2-[6-amino-8-(3-fluoro-4-methylphenyl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol
SMILESCc1ccc(-c2nc3c(N)nc(C#CC4(O)CCCCC4)nc3n2C)cc1F
InChIInChI=1S/C21H22FN5O/c1-13-6-7-14(12-15(13)22)19-26-17-18(23)24-16(25-20(17)27(19)2)8-11-21(28)9-4-3-5-10-21/h6-7,12,28H,3-5,9-10H2,1-2H3,(H2,23,24,25)
InChIKeyCISZZMQMCKJGCE-UHFFFAOYSA-N
XLogP3.11
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.11
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-amino-8-(3-fluoro-4-methylphenyl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-[6-amino-8-(3-fluoro-4-methylphenyl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol (CID 20593860) is 1-[2-[6-amino-8-(3-fluoro-4-methylphenyl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-[6-amino-8-(3-fluoro-4-methylphenyl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-[6-amino-8-(3-fluoro-4-methylphenyl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol is Cc1ccc(-c2nc3c(N)nc(C#CC4(O)CCCCC4)nc3n2C)cc1F.
What is the InChIKey of 1-[2-[6-amino-8-(3-fluoro-4-methylphenyl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol?
The InChIKey is CISZZMQMCKJGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-13-6-7-14(12-15(13)22)19-26-17-18(23)24-16(25-20(17)27(19)2)8-11-21(28)9-4-3-5-10-21/h6-7,12,28H,3-5,9-10H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[2-[6-amino-8-(3-fluoro-4-methylphenyl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol?
1-[2-[6-amino-8-(3-fluoro-4-methylphenyl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol has a molecular weight of 379.44 g/mol, XLogP of 3.11, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-amino-8-(3-fluoro-4-methylphenyl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol is sourced from PubChem (CID 20593860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).