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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Related Compounds

N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]benzamide
CID 175677260
methyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]carbamate
CID 23253560
9-[(2R,5R)-3,5-dimethyloxolan-2-yl]-6-methoxypurin-2-amine
CID 144592425
N-[9-[3-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 90911609
N-[2-benzamido-9-[(2S,4S)-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 57269450
N-[2-benzamido-9-[(2R,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 175677832
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methoxyethoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70020729
N-[9-[(2R,3R,4R,5R)-5-ethyl-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 170290375
9-(3-ethoxy-5-methyloxolan-2-yl)-6-methoxypurin-2-amine
CID 137401300
N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595
N-[9-[(2R,3R,4R)-5-(aminomethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 158619840
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-butoxy-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-3-yl] bis(2-cyanoethyl) phosphate
CID 10909184

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).