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

C23H29N5O3 — CID 6538963

IUPAC1-[6-[(3,4-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1nc(NCc2ccc(OC)c(OC)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C23H29N5O3/c1-7-23(4,29)11-10-19-26-21(20-22(27-19)28(14-25-20)15(2)3)24-13-16-8-9-17(30-5)18(12-16)31-6/h8-9,12,14-15,29H,7,13H2,1-6H3,(H,24,26,27)
InChIKeyUGEYGBMCWLIANH-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.55
Rot. Bonds7

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

1-[6-[(3,4-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol (PubChem CID 6538963) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-[6-[(3,4-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol.

Molecular Properties

Compound Name1-[6-[(3,4-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
PubChem CID6538963
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name1-[6-[(3,4-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1nc(NCc2ccc(OC)c(OC)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C23H29N5O3/c1-7-23(4,29)11-10-19-26-21(20-22(27-19)28(14-25-20)15(2)3)24-13-16-8-9-17(30-5)18(12-16)31-6/h8-9,12,14-15,29H,7,13H2,1-6H3,(H,24,26,27)
InChIKeyUGEYGBMCWLIANH-UHFFFAOYSA-N
XLogP3.55
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.55
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-[(3,4-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The IUPAC name of 1-[6-[(3,4-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol (CID 6538963) is 1-[6-[(3,4-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol.
What is the SMILES notation for 1-[6-[(3,4-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The canonical SMILES for 1-[6-[(3,4-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol is CCC(C)(O)C#Cc1nc(NCc2ccc(OC)c(OC)c2)c2ncn(C(C)C)c2n1.
What is the InChIKey of 1-[6-[(3,4-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The InChIKey is UGEYGBMCWLIANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-7-23(4,29)11-10-19-26-21(20-22(27-19)28(14-25-20)15(2)3)24-13-16-8-9-17(30-5)18(12-16)31-6/h8-9,12,14-15,29H,7,13H2,1-6H3,(H,24,26,27).
What are the key properties of 1-[6-[(3,4-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
1-[6-[(3,4-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol has a molecular weight of 423.52 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3,4-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol is sourced from PubChem (CID 6538963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).