1-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol

C22H27N5O2 — CID 6538932

IUPAC1-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1nc(NCc2ccc(OC)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C22H27N5O2/c1-6-22(4,28)12-11-18-25-20(19-21(26-18)27(14-24-19)15(2)3)23-13-16-7-9-17(29-5)10-8-16/h7-10,14-15,28H,6,13H2,1-5H3,(H,23,25,26)
InChIKeyATFBEKGTULYWDD-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.54
Rot. Bonds6

About 1-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol

1-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol (PubChem CID 6538932) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol.

Molecular Properties

Compound Name1-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
PubChem CID6538932
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name1-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1nc(NCc2ccc(OC)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C22H27N5O2/c1-6-22(4,28)12-11-18-25-20(19-21(26-18)27(14-24-19)15(2)3)23-13-16-7-9-17(29-5)10-8-16/h7-10,14-15,28H,6,13H2,1-5H3,(H,23,25,26)
InChIKeyATFBEKGTULYWDD-UHFFFAOYSA-N
XLogP3.54
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The IUPAC name of 1-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol (CID 6538932) is 1-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol.
What is the SMILES notation for 1-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The canonical SMILES for 1-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol is CCC(C)(O)C#Cc1nc(NCc2ccc(OC)cc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of 1-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The InChIKey is ATFBEKGTULYWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-6-22(4,28)12-11-18-25-20(19-21(26-18)27(14-24-19)15(2)3)23-13-16-7-9-17(29-5)10-8-16/h7-10,14-15,28H,6,13H2,1-5H3,(H,23,25,26).
What are the key properties of 1-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
1-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol has a molecular weight of 393.49 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol is sourced from PubChem (CID 6538932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).