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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Related Compounds

CID 448965
CID 448965
CID 5289227
CID 5289227
CID 6538783
CID 6538783
CID 6538932
CID 6538932
CID 6538949
CID 6538949
CID 6538962
CID 6538962
CID 6538966
CID 6538966
CID 6538967
CID 6538967
CID 6918386
CID 6918386
CID 10320311
CID 10320311
CID 10339994
CID 10339994
CID 11562562
CID 11562562

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).