1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol

C22H25N5O3 — CID 6538962

IUPAC1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1nc(NCc2ccc3c(c2)OCO3)c2ncn(C(C)C)c2n1
InChIInChI=1S/C22H25N5O3/c1-5-22(4,28)9-8-18-25-20(19-21(26-18)27(12-24-19)14(2)3)23-11-15-6-7-16-17(10-15)30-13-29-16/h6-7,10,12,14,28H,5,11,13H2,1-4H3,(H,23,25,26)
InChIKeyFJMIBKCZMSUKCW-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.26
Rot. Bonds5

About 1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol

1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol (PubChem CID 6538962) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol.

Molecular Properties

Compound Name1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
PubChem CID6538962
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1nc(NCc2ccc3c(c2)OCO3)c2ncn(C(C)C)c2n1
InChIInChI=1S/C22H25N5O3/c1-5-22(4,28)9-8-18-25-20(19-21(26-18)27(12-24-19)14(2)3)23-11-15-6-7-16-17(10-15)30-13-29-16/h6-7,10,12,14,28H,5,11,13H2,1-4H3,(H,23,25,26)
InChIKeyFJMIBKCZMSUKCW-UHFFFAOYSA-N
XLogP3.26
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The IUPAC name of 1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol (CID 6538962) is 1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol.
What is the SMILES notation for 1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The canonical SMILES for 1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol is CCC(C)(O)C#Cc1nc(NCc2ccc3c(c2)OCO3)c2ncn(C(C)C)c2n1.
What is the InChIKey of 1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The InChIKey is FJMIBKCZMSUKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-5-22(4,28)9-8-18-25-20(19-21(26-18)27(12-24-19)14(2)3)23-11-15-6-7-16-17(10-15)30-13-29-16/h6-7,10,12,14,28H,5,11,13H2,1-4H3,(H,23,25,26).
What are the key properties of 1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol has a molecular weight of 407.47 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,3-benzodioxol-5-ylmethylamino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol is sourced from PubChem (CID 6538962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).