2-(2-methoxyethoxy)-9-[[4-(2-pyrrolidin-1-ylpropan-2-yl)phenyl]methyl]-7H-purin-8-one

C22H29N5O3 — CID 146410382

IUPAC2-(2-methoxyethoxy)-9-[[4-(2-pyrrolidin-1-ylpropan-2-yl)phenyl]methyl]-7H-purin-8-one
SMILESCOCCOc1ncc2[nH]c(=O)n(Cc3ccc(C(C)(C)N4CCCC4)cc3)c2n1
InChIInChI=1S/C22H29N5O3/c1-22(2,26-10-4-5-11-26)17-8-6-16(7-9-17)15-27-19-18(24-21(27)28)14-23-20(25-19)30-13-12-29-3/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,24,28)
InChIKeyNBYZXIMRMBNJLU-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.52
Rot. Bonds8

About 2-(2-methoxyethoxy)-9-[[4-(2-pyrrolidin-1-ylpropan-2-yl)phenyl]methyl]-7H-purin-8-one

2-(2-methoxyethoxy)-9-[[4-(2-pyrrolidin-1-ylpropan-2-yl)phenyl]methyl]-7H-purin-8-one (PubChem CID 146410382) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)-9-[[4-(2-pyrrolidin-1-ylpropan-2-yl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(2-methoxyethoxy)-9-[[4-(2-pyrrolidin-1-ylpropan-2-yl)phenyl]methyl]-7H-purin-8-one
PubChem CID146410382
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name2-(2-methoxyethoxy)-9-[[4-(2-pyrrolidin-1-ylpropan-2-yl)phenyl]methyl]-7H-purin-8-one
SMILESCOCCOc1ncc2[nH]c(=O)n(Cc3ccc(C(C)(C)N4CCCC4)cc3)c2n1
InChIInChI=1S/C22H29N5O3/c1-22(2,26-10-4-5-11-26)17-8-6-16(7-9-17)15-27-19-18(24-21(27)28)14-23-20(25-19)30-13-12-29-3/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,24,28)
InChIKeyNBYZXIMRMBNJLU-UHFFFAOYSA-N
XLogP2.52
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)-9-[[4-(2-pyrrolidin-1-ylpropan-2-yl)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-(2-methoxyethoxy)-9-[[4-(2-pyrrolidin-1-ylpropan-2-yl)phenyl]methyl]-7H-purin-8-one (CID 146410382) is 2-(2-methoxyethoxy)-9-[[4-(2-pyrrolidin-1-ylpropan-2-yl)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-(2-methoxyethoxy)-9-[[4-(2-pyrrolidin-1-ylpropan-2-yl)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-(2-methoxyethoxy)-9-[[4-(2-pyrrolidin-1-ylpropan-2-yl)phenyl]methyl]-7H-purin-8-one is COCCOc1ncc2[nH]c(=O)n(Cc3ccc(C(C)(C)N4CCCC4)cc3)c2n1.
What is the InChIKey of 2-(2-methoxyethoxy)-9-[[4-(2-pyrrolidin-1-ylpropan-2-yl)phenyl]methyl]-7H-purin-8-one?
The InChIKey is NBYZXIMRMBNJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-22(2,26-10-4-5-11-26)17-8-6-16(7-9-17)15-27-19-18(24-21(27)28)14-23-20(25-19)30-13-12-29-3/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,24,28).
What are the key properties of 2-(2-methoxyethoxy)-9-[[4-(2-pyrrolidin-1-ylpropan-2-yl)phenyl]methyl]-7H-purin-8-one?
2-(2-methoxyethoxy)-9-[[4-(2-pyrrolidin-1-ylpropan-2-yl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 411.51 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)-9-[[4-(2-pyrrolidin-1-ylpropan-2-yl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 146410382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).