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

C20H23N5O — CID 6538937

IUPAC1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-1-yn-3-ol
SMILESCCC(O)C#Cc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H23N5O/c1-4-16(26)10-11-17-23-19(21-12-15-8-6-5-7-9-15)18-20(24-17)25(13-22-18)14(2)3/h5-9,13-14,16,26H,4,12H2,1-3H3,(H,21,23,24)
InChIKeyDKJBMDONLLGPRA-UHFFFAOYSA-N
MW349.44 g/mol
LogP3.14
Rot. Bonds5

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

1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-1-yn-3-ol (PubChem CID 6538937) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-1-yn-3-ol.

Molecular Properties

Compound Name1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-1-yn-3-ol
PubChem CID6538937
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-1-yn-3-ol
SMILESCCC(O)C#Cc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H23N5O/c1-4-16(26)10-11-17-23-19(21-12-15-8-6-5-7-9-15)18-20(24-17)25(13-22-18)14(2)3/h5-9,13-14,16,26H,4,12H2,1-3H3,(H,21,23,24)
InChIKeyDKJBMDONLLGPRA-UHFFFAOYSA-N
XLogP3.14
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.14
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]pent-1-yn-3-ol?
The IUPAC name of 1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-1-yn-3-ol (CID 6538937) is 1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-1-yn-3-ol.
What is the SMILES notation for 1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-1-yn-3-ol?
The canonical SMILES for 1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-1-yn-3-ol is CCC(O)C#Cc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of 1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-1-yn-3-ol?
The InChIKey is DKJBMDONLLGPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-4-16(26)10-11-17-23-19(21-12-15-8-6-5-7-9-15)18-20(24-17)25(13-22-18)14(2)3/h5-9,13-14,16,26H,4,12H2,1-3H3,(H,21,23,24).
What are the key properties of 1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-1-yn-3-ol?
1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-1-yn-3-ol has a molecular weight of 349.44 g/mol, XLogP of 3.14, 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]pent-1-yn-3-ol is sourced from PubChem (CID 6538937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).