9-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]-7-methyl-2-[(6-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]purin-8-one

C37H43N5O4Si — CID 156776406

IUPAC9-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]-7-methyl-2-[(6-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]purin-8-one
SMILESCc1cc2c(cc1Nc1ncc3c(n1)n(C1CCC(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)OC1)c(=O)n3C)CCO2
InChIInChI=1S/C37H43N5O4Si/c1-25-20-33-26(18-19-44-33)21-31(25)39-35-38-22-32-34(40-35)42(36(43)41(32)5)27-16-17-28(45-23-27)24-46-47(37(2,3)4,29-12-8-6-9-13-29)30-14-10-7-11-15-30/h6-15,20-22,27-28H,16-19,23-24H2,1-5H3,(H,38,39,40)
InChIKeyVIJWAPIBLSHLOG-UHFFFAOYSA-N
MW649.87 g/mol
LogP5.41
Rot. Bonds8

About 9-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]-7-methyl-2-[(6-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]purin-8-one

9-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]-7-methyl-2-[(6-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]purin-8-one (PubChem CID 156776406) has the molecular formula C37H43N5O4Si and a molecular weight of 649.87 g/mol. Its IUPAC name is 9-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]-7-methyl-2-[(6-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]purin-8-one.

Molecular Properties

Compound Name9-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]-7-methyl-2-[(6-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]purin-8-one
PubChem CID156776406
Molecular FormulaC37H43N5O4Si
Molecular Weight649.87 g/mol
Exact Mass649.31
IUPAC Name9-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]-7-methyl-2-[(6-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]purin-8-one
SMILESCc1cc2c(cc1Nc1ncc3c(n1)n(C1CCC(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)OC1)c(=O)n3C)CCO2
InChIInChI=1S/C37H43N5O4Si/c1-25-20-33-26(18-19-44-33)21-31(25)39-35-38-22-32-34(40-35)42(36(43)41(32)5)27-16-17-28(45-23-27)24-46-47(37(2,3)4,29-12-8-6-9-13-29)30-14-10-7-11-15-30/h6-15,20-22,27-28H,16-19,23-24H2,1-5H3,(H,38,39,40)
InChIKeyVIJWAPIBLSHLOG-UHFFFAOYSA-N
XLogP5.41
TPSA92.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.87
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]-7-methyl-2-[(6-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]purin-8-one 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

9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one
CID 176919124
2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-9-(oxan-4-yl)-7-(trideuteriomethyl)purin-8-one
CID 156776384
7-methyl-2-[(7-methylcinnolin-6-yl)amino]-9-(oxan-3-yl)purin-8-one
CID 146275575
2-[(6-chloro-2,3-dihydro-1-benzofuran-5-yl)amino]-7-methyl-9-(oxolan-2-ylmethyl)purin-8-one
CID 156572717
9-(4-hydroxy-4-methylcyclohexyl)-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
CID 159157917
2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
CID 156889796
4-[[9-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 156889771
4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile
CID 164544728
2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 168776530
4-[[7-ethyl-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 166802275
2-(4,5-difluoro-2-methylanilino)-7-methyl-9-(thiolan-3-yl)purin-8-one;propane
CID 176918891
7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one
CID 164903320

Frequently Asked Questions

What is the IUPAC name of 9-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]-7-methyl-2-[(6-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]purin-8-one?
The IUPAC name of 9-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]-7-methyl-2-[(6-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]purin-8-one (CID 156776406) is 9-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]-7-methyl-2-[(6-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]purin-8-one.
What is the SMILES notation for 9-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]-7-methyl-2-[(6-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]purin-8-one?
The canonical SMILES for 9-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]-7-methyl-2-[(6-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]purin-8-one is Cc1cc2c(cc1Nc1ncc3c(n1)n(C1CCC(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)OC1)c(=O)n3C)CCO2.
What is the InChIKey of 9-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]-7-methyl-2-[(6-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]purin-8-one?
The InChIKey is VIJWAPIBLSHLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O4Si/c1-25-20-33-26(18-19-44-33)21-31(25)39-35-38-22-32-34(40-35)42(36(43)41(32)5)27-16-17-28(45-23-27)24-46-47(37(2,3)4,29-12-8-6-9-13-29)30-14-10-7-11-15-30/h6-15,20-22,27-28H,16-19,23-24H2,1-5H3,(H,38,39,40).
What are the key properties of 9-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]-7-methyl-2-[(6-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]purin-8-one?
9-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]-7-methyl-2-[(6-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]purin-8-one has a molecular weight of 649.87 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]-7-methyl-2-[(6-methyl-2,3-dihydro-1-benzofuran-5-yl)amino]purin-8-one is sourced from PubChem (CID 156776406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).