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

C26H23N7O5 — CID 156762275

IUPACmethyl 6-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OCc3ccccc3)c3ncn(Cc4ccc(C(=O)OC)cn4)c3n2)c1
InChIInChI=1S/C26H23N7O5/c1-3-37-25(35)19-12-29-33(13-19)26-30-22-21(23(31-26)38-15-17-7-5-4-6-8-17)28-16-32(22)14-20-10-9-18(11-27-20)24(34)36-2/h4-13,16H,3,14-15H2,1-2H3
InChIKeyQCOBEUMYFHCRLD-UHFFFAOYSA-N
MW513.51 g/mol
LogP3.00
Rot. Bonds9

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

methyl 6-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]pyridine-3-carboxylate (PubChem CID 156762275) has the molecular formula C26H23N7O5 and a molecular weight of 513.51 g/mol. Its IUPAC name is methyl 6-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]pyridine-3-carboxylate
PubChem CID156762275
Molecular FormulaC26H23N7O5
Molecular Weight513.51 g/mol
Exact Mass513.18
IUPAC Namemethyl 6-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OCc3ccccc3)c3ncn(Cc4ccc(C(=O)OC)cn4)c3n2)c1
InChIInChI=1S/C26H23N7O5/c1-3-37-25(35)19-12-29-33(13-19)26-30-22-21(23(31-26)38-15-17-7-5-4-6-8-17)28-16-32(22)14-20-10-9-18(11-27-20)24(34)36-2/h4-13,16H,3,14-15H2,1-2H3
InChIKeyQCOBEUMYFHCRLD-UHFFFAOYSA-N
XLogP3.00
TPSA136.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.51
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

ethyl 1-[9-[(3-acetylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762435
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
ethyl 1-[9-[(2-bromo-5-methoxyphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762470
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-[7-[[4-(dipropylcarbamoyl)phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762192
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-[(2-chloro-4-methoxyphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762457
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-methoxy-3-methyl-1-[(4-phenylphenyl)methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123595952

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]pyridine-3-carboxylate (CID 156762275) is methyl 6-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]pyridine-3-carboxylate is CCOC(=O)c1cnn(-c2nc(OCc3ccccc3)c3ncn(Cc4ccc(C(=O)OC)cn4)c3n2)c1.
What is the InChIKey of methyl 6-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]pyridine-3-carboxylate?
The InChIKey is QCOBEUMYFHCRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O5/c1-3-37-25(35)19-12-29-33(13-19)26-30-22-21(23(31-26)38-15-17-7-5-4-6-8-17)28-16-32(22)14-20-10-9-18(11-27-20)24(34)36-2/h4-13,16H,3,14-15H2,1-2H3.
What are the key properties of methyl 6-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]pyridine-3-carboxylate?
methyl 6-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]pyridine-3-carboxylate has a molecular weight of 513.51 g/mol, XLogP of 3.00, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 156762275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).