1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol

C21H25N5O — CID 6538935

IUPAC1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C21H25N5O/c1-5-21(4,27)12-11-17-24-19(22-13-16-9-7-6-8-10-16)18-20(25-17)26(14-23-18)15(2)3/h6-10,14-15,27H,5,13H2,1-4H3,(H,22,24,25)
InChIKeyPMELCRDEYCUFNB-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.53
Rot. Bonds5

About 1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol

1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol (PubChem CID 6538935) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol.

Molecular Properties

Compound Name1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
PubChem CID6538935
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C21H25N5O/c1-5-21(4,27)12-11-17-24-19(22-13-16-9-7-6-8-10-16)18-20(25-17)26(14-23-18)15(2)3/h6-10,14-15,27H,5,13H2,1-4H3,(H,22,24,25)
InChIKeyPMELCRDEYCUFNB-UHFFFAOYSA-N
XLogP3.53
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.53
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-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The IUPAC name of 1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol (CID 6538935) is 1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol.
What is the SMILES notation for 1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The canonical SMILES for 1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol is CCC(C)(O)C#Cc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of 1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The InChIKey is PMELCRDEYCUFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-5-21(4,27)12-11-17-24-19(22-13-16-9-7-6-8-10-16)18-20(25-17)26(14-23-18)15(2)3/h6-10,14-15,27H,5,13H2,1-4H3,(H,22,24,25).
What are the key properties of 1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol has a molecular weight of 363.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol is sourced from PubChem (CID 6538935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).