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

C31H33N7O5 — CID 156762128

IUPACethyl 1-[7-[[4-[ethyl(2-methoxyethyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OCc3ccccc3)c3c(ncn3Cc3ccc(C(=O)N(CC)CCOC)cc3)n2)c1
InChIInChI=1S/C31H33N7O5/c1-4-36(15-16-41-3)29(39)24-13-11-22(12-14-24)18-37-21-32-27-26(37)28(43-20-23-9-7-6-8-10-23)35-31(34-27)38-19-25(17-33-38)30(40)42-5-2/h6-14,17,19,21H,4-5,15-16,18,20H2,1-3H3
InChIKeyICSITOMLCWWMNX-UHFFFAOYSA-N
MW583.65 g/mol
LogP3.92
Rot. Bonds13

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

ethyl 1-[7-[[4-[ethyl(2-methoxyethyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate (PubChem CID 156762128) has the molecular formula C31H33N7O5 and a molecular weight of 583.65 g/mol. Its IUPAC name is ethyl 1-[7-[[4-[ethyl(2-methoxyethyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[7-[[4-[ethyl(2-methoxyethyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
PubChem CID156762128
Molecular FormulaC31H33N7O5
Molecular Weight583.65 g/mol
Exact Mass583.25
IUPAC Nameethyl 1-[7-[[4-[ethyl(2-methoxyethyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OCc3ccccc3)c3c(ncn3Cc3ccc(C(=O)N(CC)CCOC)cc3)n2)c1
InChIInChI=1S/C31H33N7O5/c1-4-36(15-16-41-3)29(39)24-13-11-22(12-14-24)18-37-21-32-27-26(37)28(43-20-23-9-7-6-8-10-23)35-31(34-27)38-19-25(17-33-38)30(40)42-5-2/h6-14,17,19,21H,4-5,15-16,18,20H2,1-3H3
InChIKeyICSITOMLCWWMNX-UHFFFAOYSA-N
XLogP3.92
TPSA126.49 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl 1-[7-[[4-[ethyl(2-methoxyethyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[7-[[4-(dipropylcarbamoyl)phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762192
ethyl 1-[7-[[4-[benzyl(methyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762245
ethyl 1-[7-[(4-methylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 157196005
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
ethyl 1-[9-[[4-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762360
2-morpholin-4-ylethyl 1-[7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 146443443
methyl 6-[[2-(4-ethoxycarbonylpyrazol-1-yl)-6-phenylmethoxypurin-9-yl]methyl]pyridine-3-carboxylate
CID 156762275
ethyl 1-(6-phenylmethoxy-7H-purin-2-yl)pyrazole-4-carboxylate
CID 146507240
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-[ethyl(2-methoxyethyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[7-[[4-[ethyl(2-methoxyethyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate (CID 156762128) is ethyl 1-[7-[[4-[ethyl(2-methoxyethyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[7-[[4-[ethyl(2-methoxyethyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[7-[[4-[ethyl(2-methoxyethyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OCc3ccccc3)c3c(ncn3Cc3ccc(C(=O)N(CC)CCOC)cc3)n2)c1.
What is the InChIKey of ethyl 1-[7-[[4-[ethyl(2-methoxyethyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate?
The InChIKey is ICSITOMLCWWMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O5/c1-4-36(15-16-41-3)29(39)24-13-11-22(12-14-24)18-37-21-32-27-26(37)28(43-20-23-9-7-6-8-10-23)35-31(34-27)38-19-25(17-33-38)30(40)42-5-2/h6-14,17,19,21H,4-5,15-16,18,20H2,1-3H3.
What are the key properties of ethyl 1-[7-[[4-[ethyl(2-methoxyethyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate?
ethyl 1-[7-[[4-[ethyl(2-methoxyethyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate has a molecular weight of 583.65 g/mol, XLogP of 3.92, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[7-[[4-[ethyl(2-methoxyethyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 156762128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).