N-[6-methoxy-9-[3-(3-methoxypropyl)-5-methyloxolan-2-yl]purin-2-yl]benzamide

C22H27N5O4 — CID 137401718

IUPACN-[6-methoxy-9-[3-(3-methoxypropyl)-5-methyloxolan-2-yl]purin-2-yl]benzamide
SMILESCOCCCC1CC(C)OC1n1cnc2c(OC)nc(NC(=O)c3ccccc3)nc21
InChIInChI=1S/C22H27N5O4/c1-14-12-16(10-7-11-29-2)21(31-14)27-13-23-17-18(27)24-22(26-20(17)30-3)25-19(28)15-8-5-4-6-9-15/h4-6,8-9,13-14,16,21H,7,10-12H2,1-3H3,(H,24,25,26,28)
InChIKeyKFDXRXLPAWOGIH-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.44
Rot. Bonds8

About N-[6-methoxy-9-[3-(3-methoxypropyl)-5-methyloxolan-2-yl]purin-2-yl]benzamide

N-[6-methoxy-9-[3-(3-methoxypropyl)-5-methyloxolan-2-yl]purin-2-yl]benzamide (PubChem CID 137401718) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[6-methoxy-9-[3-(3-methoxypropyl)-5-methyloxolan-2-yl]purin-2-yl]benzamide.

Molecular Properties

Compound NameN-[6-methoxy-9-[3-(3-methoxypropyl)-5-methyloxolan-2-yl]purin-2-yl]benzamide
PubChem CID137401718
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC NameN-[6-methoxy-9-[3-(3-methoxypropyl)-5-methyloxolan-2-yl]purin-2-yl]benzamide
SMILESCOCCCC1CC(C)OC1n1cnc2c(OC)nc(NC(=O)c3ccccc3)nc21
InChIInChI=1S/C22H27N5O4/c1-14-12-16(10-7-11-29-2)21(31-14)27-13-23-17-18(27)24-22(26-20(17)30-3)25-19(28)15-8-5-4-6-9-15/h4-6,8-9,13-14,16,21H,7,10-12H2,1-3H3,(H,24,25,26,28)
InChIKeyKFDXRXLPAWOGIH-UHFFFAOYSA-N
XLogP3.44
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[6-methoxy-9-[3-(3-methoxypropyl)-5-methyloxolan-2-yl]purin-2-yl]benzamide?
The IUPAC name of N-[6-methoxy-9-[3-(3-methoxypropyl)-5-methyloxolan-2-yl]purin-2-yl]benzamide (CID 137401718) is N-[6-methoxy-9-[3-(3-methoxypropyl)-5-methyloxolan-2-yl]purin-2-yl]benzamide.
What is the SMILES notation for N-[6-methoxy-9-[3-(3-methoxypropyl)-5-methyloxolan-2-yl]purin-2-yl]benzamide?
The canonical SMILES for N-[6-methoxy-9-[3-(3-methoxypropyl)-5-methyloxolan-2-yl]purin-2-yl]benzamide is COCCCC1CC(C)OC1n1cnc2c(OC)nc(NC(=O)c3ccccc3)nc21.
What is the InChIKey of N-[6-methoxy-9-[3-(3-methoxypropyl)-5-methyloxolan-2-yl]purin-2-yl]benzamide?
The InChIKey is KFDXRXLPAWOGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-14-12-16(10-7-11-29-2)21(31-14)27-13-23-17-18(27)24-22(26-20(17)30-3)25-19(28)15-8-5-4-6-9-15/h4-6,8-9,13-14,16,21H,7,10-12H2,1-3H3,(H,24,25,26,28).
What are the key properties of N-[6-methoxy-9-[3-(3-methoxypropyl)-5-methyloxolan-2-yl]purin-2-yl]benzamide?
N-[6-methoxy-9-[3-(3-methoxypropyl)-5-methyloxolan-2-yl]purin-2-yl]benzamide has a molecular weight of 425.49 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methoxy-9-[3-(3-methoxypropyl)-5-methyloxolan-2-yl]purin-2-yl]benzamide is sourced from PubChem (CID 137401718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).