9-benzyl-N-(2-methoxyethyl)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-2-yl]purin-6-amine

C24H29N7O2 — CID 175656595

IUPAC9-benzyl-N-(2-methoxyethyl)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-2-yl]purin-6-amine
SMILESCOCCNc1nc(C2CCCN2Cc2cc(C)on2)nc2c1ncn2Cc1ccccc1
InChIInChI=1S/C24H29N7O2/c1-17-13-19(29-33-17)15-30-11-6-9-20(30)22-27-23(25-10-12-32-2)21-24(28-22)31(16-26-21)14-18-7-4-3-5-8-18/h3-5,7-8,13,16,20H,6,9-12,14-15H2,1-2H3,(H,25,27,28)
InChIKeyXHCUMQIOOHEGGD-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.57
Rot. Bonds9

About 9-benzyl-N-(2-methoxyethyl)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-2-yl]purin-6-amine

9-benzyl-N-(2-methoxyethyl)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-2-yl]purin-6-amine (PubChem CID 175656595) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 9-benzyl-N-(2-methoxyethyl)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-2-yl]purin-6-amine.

Molecular Properties

Compound Name9-benzyl-N-(2-methoxyethyl)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-2-yl]purin-6-amine
PubChem CID175656595
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name9-benzyl-N-(2-methoxyethyl)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-2-yl]purin-6-amine
SMILESCOCCNc1nc(C2CCCN2Cc2cc(C)on2)nc2c1ncn2Cc1ccccc1
InChIInChI=1S/C24H29N7O2/c1-17-13-19(29-33-17)15-30-11-6-9-20(30)22-27-23(25-10-12-32-2)21-24(28-22)31(16-26-21)14-18-7-4-3-5-8-18/h3-5,7-8,13,16,20H,6,9-12,14-15H2,1-2H3,(H,25,27,28)
InChIKeyXHCUMQIOOHEGGD-UHFFFAOYSA-N
XLogP3.57
TPSA94.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 9-benzyl-N-(2-methoxyethyl)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-2-yl]purin-6-amine?
The IUPAC name of 9-benzyl-N-(2-methoxyethyl)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-2-yl]purin-6-amine (CID 175656595) is 9-benzyl-N-(2-methoxyethyl)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-2-yl]purin-6-amine.
What is the SMILES notation for 9-benzyl-N-(2-methoxyethyl)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-2-yl]purin-6-amine?
The canonical SMILES for 9-benzyl-N-(2-methoxyethyl)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-2-yl]purin-6-amine is COCCNc1nc(C2CCCN2Cc2cc(C)on2)nc2c1ncn2Cc1ccccc1.
What is the InChIKey of 9-benzyl-N-(2-methoxyethyl)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-2-yl]purin-6-amine?
The InChIKey is XHCUMQIOOHEGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-17-13-19(29-33-17)15-30-11-6-9-20(30)22-27-23(25-10-12-32-2)21-24(28-22)31(16-26-21)14-18-7-4-3-5-8-18/h3-5,7-8,13,16,20H,6,9-12,14-15H2,1-2H3,(H,25,27,28).
What are the key properties of 9-benzyl-N-(2-methoxyethyl)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-2-yl]purin-6-amine?
9-benzyl-N-(2-methoxyethyl)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-2-yl]purin-6-amine has a molecular weight of 447.54 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-N-(2-methoxyethyl)-2-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-2-yl]purin-6-amine is sourced from PubChem (CID 175656595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).