ethyl 1-[6-phenylmethoxy-7-[[4-[3-tri(propan-2-yl)silyloxypropoxy]phenyl]methyl]purin-2-yl]pyrazole-4-carboxylate

C37H48N6O5Si — CID 156762357

IUPACethyl 1-[6-phenylmethoxy-7-[[4-[3-tri(propan-2-yl)silyloxypropoxy]phenyl]methyl]purin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OCc3ccccc3)c3c(ncn3Cc3ccc(OCCCO[Si](C(C)C)(C(C)C)C(C)C)cc3)n2)c1
InChIInChI=1S/C37H48N6O5Si/c1-8-45-36(44)31-21-39-43(23-31)37-40-34-33(35(41-37)47-24-30-13-10-9-11-14-30)42(25-38-34)22-29-15-17-32(18-16-29)46-19-12-20-48-49(26(2)3,27(4)5)28(6)7/h9-11,13-18,21,23,25-28H,8,12,19-20,22,24H2,1-7H3
InChIKeyVXHNBTMHBNBJIW-UHFFFAOYSA-N
MW684.91 g/mol
LogP7.78
Rot. Bonds17

About ethyl 1-[6-phenylmethoxy-7-[[4-[3-tri(propan-2-yl)silyloxypropoxy]phenyl]methyl]purin-2-yl]pyrazole-4-carboxylate

ethyl 1-[6-phenylmethoxy-7-[[4-[3-tri(propan-2-yl)silyloxypropoxy]phenyl]methyl]purin-2-yl]pyrazole-4-carboxylate (PubChem CID 156762357) has the molecular formula C37H48N6O5Si and a molecular weight of 684.91 g/mol. Its IUPAC name is ethyl 1-[6-phenylmethoxy-7-[[4-[3-tri(propan-2-yl)silyloxypropoxy]phenyl]methyl]purin-2-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-phenylmethoxy-7-[[4-[3-tri(propan-2-yl)silyloxypropoxy]phenyl]methyl]purin-2-yl]pyrazole-4-carboxylate
PubChem CID156762357
Molecular FormulaC37H48N6O5Si
Molecular Weight684.91 g/mol
Exact Mass684.35
IUPAC Nameethyl 1-[6-phenylmethoxy-7-[[4-[3-tri(propan-2-yl)silyloxypropoxy]phenyl]methyl]purin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OCc3ccccc3)c3c(ncn3Cc3ccc(OCCCO[Si](C(C)C)(C(C)C)C(C)C)cc3)n2)c1
InChIInChI=1S/C37H48N6O5Si/c1-8-45-36(44)31-21-39-43(23-31)37-40-34-33(35(41-37)47-24-30-13-10-9-11-14-30)42(25-38-34)22-29-15-17-32(18-16-29)46-19-12-20-48-49(26(2)3,27(4)5)28(6)7/h9-11,13-18,21,23,25-28H,8,12,19-20,22,24H2,1-7H3
InChIKeyVXHNBTMHBNBJIW-UHFFFAOYSA-N
XLogP7.78
TPSA115.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.91
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl 1-[6-phenylmethoxy-7-[[4-[3-tri(propan-2-yl)silyloxypropoxy]phenyl]methyl]purin-2-yl]pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[benzyl(methyl)carbamoyl]phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762245
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
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
ethyl 1-[9-[(3-acetylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762435
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-phenylmethoxy-7-[[4-[3-tri(propan-2-yl)silyloxypropoxy]phenyl]methyl]purin-2-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[6-phenylmethoxy-7-[[4-[3-tri(propan-2-yl)silyloxypropoxy]phenyl]methyl]purin-2-yl]pyrazole-4-carboxylate (CID 156762357) is ethyl 1-[6-phenylmethoxy-7-[[4-[3-tri(propan-2-yl)silyloxypropoxy]phenyl]methyl]purin-2-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-phenylmethoxy-7-[[4-[3-tri(propan-2-yl)silyloxypropoxy]phenyl]methyl]purin-2-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[6-phenylmethoxy-7-[[4-[3-tri(propan-2-yl)silyloxypropoxy]phenyl]methyl]purin-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OCc3ccccc3)c3c(ncn3Cc3ccc(OCCCO[Si](C(C)C)(C(C)C)C(C)C)cc3)n2)c1.
What is the InChIKey of ethyl 1-[6-phenylmethoxy-7-[[4-[3-tri(propan-2-yl)silyloxypropoxy]phenyl]methyl]purin-2-yl]pyrazole-4-carboxylate?
The InChIKey is VXHNBTMHBNBJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N6O5Si/c1-8-45-36(44)31-21-39-43(23-31)37-40-34-33(35(41-37)47-24-30-13-10-9-11-14-30)42(25-38-34)22-29-15-17-32(18-16-29)46-19-12-20-48-49(26(2)3,27(4)5)28(6)7/h9-11,13-18,21,23,25-28H,8,12,19-20,22,24H2,1-7H3.
What are the key properties of ethyl 1-[6-phenylmethoxy-7-[[4-[3-tri(propan-2-yl)silyloxypropoxy]phenyl]methyl]purin-2-yl]pyrazole-4-carboxylate?
ethyl 1-[6-phenylmethoxy-7-[[4-[3-tri(propan-2-yl)silyloxypropoxy]phenyl]methyl]purin-2-yl]pyrazole-4-carboxylate has a molecular weight of 684.91 g/mol, XLogP of 7.78, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-phenylmethoxy-7-[[4-[3-tri(propan-2-yl)silyloxypropoxy]phenyl]methyl]purin-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 156762357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).