ethyl 1-[5-[(3-phenoxyphenyl)methyl]-4-(2-trimethylsilylethoxymethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate

C31H35N5O5Si — CID 157022897

IUPACethyl 1-[5-[(3-phenoxyphenyl)methyl]-4-(2-trimethylsilylethoxymethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OCOCC[Si](C)(C)C)c3c(ccn3Cc3cccc(Oc4ccccc4)c3)n2)c1
InChIInChI=1S/C31H35N5O5Si/c1-5-39-30(37)24-19-32-36(21-24)31-33-27-14-15-35(28(27)29(34-31)40-22-38-16-17-42(2,3)4)20-23-10-9-13-26(18-23)41-25-11-7-6-8-12-25/h6-15,18-19,21H,5,16-17,20,22H2,1-4H3
InChIKeyYUZNBVZDJJUSFE-UHFFFAOYSA-N
MW585.74 g/mol
LogP6.33
Rot. Bonds13

About ethyl 1-[5-[(3-phenoxyphenyl)methyl]-4-(2-trimethylsilylethoxymethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate

ethyl 1-[5-[(3-phenoxyphenyl)methyl]-4-(2-trimethylsilylethoxymethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate (PubChem CID 157022897) has the molecular formula C31H35N5O5Si and a molecular weight of 585.74 g/mol. Its IUPAC name is ethyl 1-[5-[(3-phenoxyphenyl)methyl]-4-(2-trimethylsilylethoxymethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[(3-phenoxyphenyl)methyl]-4-(2-trimethylsilylethoxymethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate
PubChem CID157022897
Molecular FormulaC31H35N5O5Si
Molecular Weight585.74 g/mol
Exact Mass585.24
IUPAC Nameethyl 1-[5-[(3-phenoxyphenyl)methyl]-4-(2-trimethylsilylethoxymethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OCOCC[Si](C)(C)C)c3c(ccn3Cc3cccc(Oc4ccccc4)c3)n2)c1
InChIInChI=1S/C31H35N5O5Si/c1-5-39-30(37)24-19-32-36(21-24)31-33-27-14-15-35(28(27)29(34-31)40-22-38-16-17-42(2,3)4)20-23-10-9-13-26(18-23)41-25-11-7-6-8-12-25/h6-15,18-19,21H,5,16-17,20,22H2,1-4H3
InChIKeyYUZNBVZDJJUSFE-UHFFFAOYSA-N
XLogP6.33
TPSA102.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.74
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[5-[(3-phenylphenyl)methyl]-4-(2-trimethylsilylethoxymethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate
CID 157022877
ethyl 1-[7-methoxy-1-(2-phenoxyethyl)pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123949204
ethyl 1-[7-[(4-methylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 157196005
ethyl 1-[9-[(3-acetylphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762435
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-1-[2-(4-phenylphenoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123861116
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-[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
ethyl 1-[7-[(2-chloro-4-methoxyphenyl)methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 156762457
ethyl 1-[7-methoxy-1-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123292065

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[(3-phenoxyphenyl)methyl]-4-(2-trimethylsilylethoxymethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[5-[(3-phenoxyphenyl)methyl]-4-(2-trimethylsilylethoxymethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate (CID 157022897) is ethyl 1-[5-[(3-phenoxyphenyl)methyl]-4-(2-trimethylsilylethoxymethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[(3-phenoxyphenyl)methyl]-4-(2-trimethylsilylethoxymethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[(3-phenoxyphenyl)methyl]-4-(2-trimethylsilylethoxymethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OCOCC[Si](C)(C)C)c3c(ccn3Cc3cccc(Oc4ccccc4)c3)n2)c1.
What is the InChIKey of ethyl 1-[5-[(3-phenoxyphenyl)methyl]-4-(2-trimethylsilylethoxymethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate?
The InChIKey is YUZNBVZDJJUSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5Si/c1-5-39-30(37)24-19-32-36(21-24)31-33-27-14-15-35(28(27)29(34-31)40-22-38-16-17-42(2,3)4)20-23-10-9-13-26(18-23)41-25-11-7-6-8-12-25/h6-15,18-19,21H,5,16-17,20,22H2,1-4H3.
What are the key properties of ethyl 1-[5-[(3-phenoxyphenyl)methyl]-4-(2-trimethylsilylethoxymethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate?
ethyl 1-[5-[(3-phenoxyphenyl)methyl]-4-(2-trimethylsilylethoxymethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate has a molecular weight of 585.74 g/mol, XLogP of 6.33, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[(3-phenoxyphenyl)methyl]-4-(2-trimethylsilylethoxymethoxy)pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 157022897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).