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

C22H25N5O — CID 6538938

IUPAC1-[2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]ethynyl]cyclopentan-1-ol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(C#CC3(O)CCCC3)nc21
InChIInChI=1S/C22H25N5O/c1-16(2)27-15-24-19-20(23-14-17-8-4-3-5-9-17)25-18(26-21(19)27)10-13-22(28)11-6-7-12-22/h3-5,8-9,15-16,28H,6-7,11-12,14H2,1-2H3,(H,23,25,26)
InChIKeyZHSGNFYFDBVFAE-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.68
Rot. Bonds4

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

1-[2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]ethynyl]cyclopentan-1-ol (PubChem CID 6538938) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 1-[2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]ethynyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]ethynyl]cyclopentan-1-ol
PubChem CID6538938
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name1-[2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]ethynyl]cyclopentan-1-ol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(C#CC3(O)CCCC3)nc21
InChIInChI=1S/C22H25N5O/c1-16(2)27-15-24-19-20(23-14-17-8-4-3-5-9-17)25-18(26-21(19)27)10-13-22(28)11-6-7-12-22/h3-5,8-9,15-16,28H,6-7,11-12,14H2,1-2H3,(H,23,25,26)
InChIKeyZHSGNFYFDBVFAE-UHFFFAOYSA-N
XLogP3.68
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.68
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]cyclopentan-1-ol?
The IUPAC name of 1-[2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]ethynyl]cyclopentan-1-ol (CID 6538938) is 1-[2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]ethynyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]ethynyl]cyclopentan-1-ol?
The canonical SMILES for 1-[2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]ethynyl]cyclopentan-1-ol is CC(C)n1cnc2c(NCc3ccccc3)nc(C#CC3(O)CCCC3)nc21.
What is the InChIKey of 1-[2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]ethynyl]cyclopentan-1-ol?
The InChIKey is ZHSGNFYFDBVFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-16(2)27-15-24-19-20(23-14-17-8-4-3-5-9-17)25-18(26-21(19)27)10-13-22(28)11-6-7-12-22/h3-5,8-9,15-16,28H,6-7,11-12,14H2,1-2H3,(H,23,25,26).
What are the key properties of 1-[2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]ethynyl]cyclopentan-1-ol?
1-[2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]ethynyl]cyclopentan-1-ol has a molecular weight of 375.48 g/mol, XLogP of 3.68, 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]cyclopentan-1-ol is sourced from PubChem (CID 6538938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).