ethyl 1-[7-[(2-chloro-4-methoxyphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate

C26H23ClN6O4 — CID 156762457

IUPACethyl 1-[7-[(2-chloro-4-methoxyphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OCc3ccccc3)c3c(ncn3Cc3ccc(OC)cc3Cl)n2)c1
InChIInChI=1S/C26H23ClN6O4/c1-3-36-25(34)19-12-29-33(14-19)26-30-23-22(24(31-26)37-15-17-7-5-4-6-8-17)32(16-28-23)13-18-9-10-20(35-2)11-21(18)27/h4-12,14,16H,3,13,15H2,1-2H3
InChIKeyBLFCVDQIIQTYGI-UHFFFAOYSA-N
MW518.96 g/mol
LogP4.48
Rot. Bonds9

About ethyl 1-[7-[(2-chloro-4-methoxyphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate

ethyl 1-[7-[(2-chloro-4-methoxyphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate (PubChem CID 156762457) has the molecular formula C26H23ClN6O4 and a molecular weight of 518.96 g/mol. Its IUPAC name is ethyl 1-[7-[(2-chloro-4-methoxyphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[7-[(2-chloro-4-methoxyphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
PubChem CID156762457
Molecular FormulaC26H23ClN6O4
Molecular Weight518.96 g/mol
Exact Mass518.15
IUPAC Nameethyl 1-[7-[(2-chloro-4-methoxyphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OCc3ccccc3)c3c(ncn3Cc3ccc(OC)cc3Cl)n2)c1
InChIInChI=1S/C26H23ClN6O4/c1-3-36-25(34)19-12-29-33(14-19)26-30-23-22(24(31-26)37-15-17-7-5-4-6-8-17)32(16-28-23)13-18-9-10-20(35-2)11-21(18)27/h4-12,14,16H,3,13,15H2,1-2H3
InChIKeyBLFCVDQIIQTYGI-UHFFFAOYSA-N
XLogP4.48
TPSA106.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.96
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 1-[7-[(4-methylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 157196005
ethyl 1-[7-[[4-[benzyl(methyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762245
ethyl 1-[6-phenylmethoxy-7-[[4-[3-tri(propan-2-yl)silyloxypropoxy]phenyl]methyl]purin-2-yl]pyrazole-4-carboxylate
CID 156762357
ethyl 1-[7-[[4-(dipropylcarbamoyl)phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762192
ethyl 1-[9-[(2-bromo-5-methoxyphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762470
ethyl 1-[7-[[4-[ethyl(2-methoxyethyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762128
ethyl 1-(6-phenylmethoxy-7H-purin-2-yl)pyrazole-4-carboxylate
CID 146507240
2-morpholin-4-ylethyl 1-[7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 146443443
ethyl 1-[9-[(3-acetylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762435
methyl 6-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]pyridine-3-carboxylate
CID 156762275
methyl 2-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]-1,3-oxazole-4-carboxylate
CID 156762373
ethyl 1-[9-[[4-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762360

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[7-[(2-chloro-4-methoxyphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[7-[(2-chloro-4-methoxyphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate (CID 156762457) is ethyl 1-[7-[(2-chloro-4-methoxyphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[7-[(2-chloro-4-methoxyphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[7-[(2-chloro-4-methoxyphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OCc3ccccc3)c3c(ncn3Cc3ccc(OC)cc3Cl)n2)c1.
What is the InChIKey of ethyl 1-[7-[(2-chloro-4-methoxyphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate?
The InChIKey is BLFCVDQIIQTYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O4/c1-3-36-25(34)19-12-29-33(14-19)26-30-23-22(24(31-26)37-15-17-7-5-4-6-8-17)32(16-28-23)13-18-9-10-20(35-2)11-21(18)27/h4-12,14,16H,3,13,15H2,1-2H3.
What are the key properties of ethyl 1-[7-[(2-chloro-4-methoxyphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate?
ethyl 1-[7-[(2-chloro-4-methoxyphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate has a molecular weight of 518.96 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[7-[(2-chloro-4-methoxyphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 156762457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).