methyl 2-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]-1,3-oxazole-4-carboxylate

C24H21N7O6 — CID 156762373

IUPACmethyl 2-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OCc3ccccc3)c3ncn(Cc4nc(C(=O)OC)co4)c3n2)c1
InChIInChI=1S/C24H21N7O6/c1-3-35-22(32)16-9-26-31(10-16)24-28-20-19(21(29-24)37-12-15-7-5-4-6-8-15)25-14-30(20)11-18-27-17(13-36-18)23(33)34-2/h4-10,13-14H,3,11-12H2,1-2H3
InChIKeyHTDKAFPZDOPMCR-UHFFFAOYSA-N
MW503.48 g/mol
LogP2.59
Rot. Bonds9

About methyl 2-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]-1,3-oxazole-4-carboxylate

methyl 2-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 156762373) has the molecular formula C24H21N7O6 and a molecular weight of 503.48 g/mol. Its IUPAC name is methyl 2-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]-1,3-oxazole-4-carboxylate
PubChem CID156762373
Molecular FormulaC24H21N7O6
Molecular Weight503.48 g/mol
Exact Mass503.16
IUPAC Namemethyl 2-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OCc3ccccc3)c3ncn(Cc4nc(C(=O)OC)co4)c3n2)c1
InChIInChI=1S/C24H21N7O6/c1-3-35-22(32)16-9-26-31(10-16)24-28-20-19(21(29-24)37-12-15-7-5-4-6-8-15)25-14-30(20)11-18-27-17(13-36-18)23(33)34-2/h4-10,13-14H,3,11-12H2,1-2H3
InChIKeyHTDKAFPZDOPMCR-UHFFFAOYSA-N
XLogP2.59
TPSA149.28 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.48
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze methyl 2-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

methyl 6-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]pyridine-3-carboxylate
CID 156762275
ethyl 1-[9-[(3-acetylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762435
ethyl 1-[9-[(2-bromo-5-methoxyphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762470
ethyl 1-[9-[[4-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762360
ethyl 1-[7-[(4-methylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 157196005
ethyl 1-(6-phenylmethoxy-7H-purin-2-yl)pyrazole-4-carboxylate
CID 146507240
ethyl 1-[7-[[4-[ethyl(2-methoxyethyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762128
ethyl 1-[7-[[4-[benzyl(methyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762245
ethyl 1-[7-[(2-chloro-4-methoxyphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762457
ethyl 1-[7-[[4-(dipropylcarbamoyl)phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762192
ethyl 1-[6-phenylmethoxy-7-[[4-[3-tri(propan-2-yl)silyloxypropoxy]phenyl]methyl]purin-2-yl]pyrazole-4-carboxylate
CID 156762357
ethyl 1-[6-(benzylamino)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate
CID 11978420

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]-1,3-oxazole-4-carboxylate (CID 156762373) is methyl 2-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]-1,3-oxazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OCc3ccccc3)c3ncn(Cc4nc(C(=O)OC)co4)c3n2)c1.
What is the InChIKey of methyl 2-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is HTDKAFPZDOPMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O6/c1-3-35-22(32)16-9-26-31(10-16)24-28-20-19(21(29-24)37-12-15-7-5-4-6-8-15)25-14-30(20)11-18-27-17(13-36-18)23(33)34-2/h4-10,13-14H,3,11-12H2,1-2H3.
What are the key properties of methyl 2-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]-1,3-oxazole-4-carboxylate?
methyl 2-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 503.48 g/mol, XLogP of 2.59, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 156762373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).