ethyl 1-[7-[[4-[benzyl(methyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate

C34H31N7O4 — CID 156762245

IUPACethyl 1-[7-[[4-[benzyl(methyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OCc3ccccc3)c3c(ncn3Cc3ccc(C(=O)N(C)Cc4ccccc4)cc3)n2)c1
InChIInChI=1S/C34H31N7O4/c1-3-44-33(43)28-18-36-41(21-28)34-37-30-29(31(38-34)45-22-26-12-8-5-9-13-26)40(23-35-30)20-25-14-16-27(17-15-25)32(42)39(2)19-24-10-6-4-7-11-24/h4-18,21,23H,3,19-20,22H2,1-2H3
InChIKeyKDVZGTLRWKYHFO-UHFFFAOYSA-N
MW601.67 g/mol
LogP5.09
Rot. Bonds11

About ethyl 1-[7-[[4-[benzyl(methyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate

ethyl 1-[7-[[4-[benzyl(methyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate (PubChem CID 156762245) has the molecular formula C34H31N7O4 and a molecular weight of 601.67 g/mol. Its IUPAC name is ethyl 1-[7-[[4-[benzyl(methyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[7-[[4-[benzyl(methyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
PubChem CID156762245
Molecular FormulaC34H31N7O4
Molecular Weight601.67 g/mol
Exact Mass601.24
IUPAC Nameethyl 1-[7-[[4-[benzyl(methyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OCc3ccccc3)c3c(ncn3Cc3ccc(C(=O)N(C)Cc4ccccc4)cc3)n2)c1
InChIInChI=1S/C34H31N7O4/c1-3-44-33(43)28-18-36-41(21-28)34-37-30-29(31(38-34)45-22-26-12-8-5-9-13-26)40(23-35-30)20-25-14-16-27(17-15-25)32(42)39(2)19-24-10-6-4-7-11-24/h4-18,21,23H,3,19-20,22H2,1-2H3
InChIKeyKDVZGTLRWKYHFO-UHFFFAOYSA-N
XLogP5.09
TPSA117.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.67
LogP ≤ 55.09
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-(dipropylcarbamoyl)phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762192
ethyl 1-[7-[[4-[ethyl(2-methoxyethyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762128
ethyl 1-[9-[[4-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762360
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-[(2-chloro-4-methoxyphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762457
2-morpholin-4-ylethyl 1-[7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 146443443
ethyl 1-(6-phenylmethoxy-7H-purin-2-yl)pyrazole-4-carboxylate
CID 146507240
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
methyl 2-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]-1,3-oxazole-4-carboxylate
CID 156762373
ethyl 1-[9-[(2-bromo-5-methoxyphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762470

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[7-[[4-[benzyl(methyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[7-[[4-[benzyl(methyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate (CID 156762245) is ethyl 1-[7-[[4-[benzyl(methyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[7-[[4-[benzyl(methyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[7-[[4-[benzyl(methyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OCc3ccccc3)c3c(ncn3Cc3ccc(C(=O)N(C)Cc4ccccc4)cc3)n2)c1.
What is the InChIKey of ethyl 1-[7-[[4-[benzyl(methyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate?
The InChIKey is KDVZGTLRWKYHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N7O4/c1-3-44-33(43)28-18-36-41(21-28)34-37-30-29(31(38-34)45-22-26-12-8-5-9-13-26)40(23-35-30)20-25-14-16-27(17-15-25)32(42)39(2)19-24-10-6-4-7-11-24/h4-18,21,23H,3,19-20,22H2,1-2H3.
What are the key properties of ethyl 1-[7-[[4-[benzyl(methyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate?
ethyl 1-[7-[[4-[benzyl(methyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate has a molecular weight of 601.67 g/mol, XLogP of 5.09, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[7-[[4-[benzyl(methyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 156762245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).