trimethyl-[2-[[4-[1-[4-(2-trityloxyethyl)cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane

C42H49N5O2Si — CID 66598137

IUPACtrimethyl-[2-[[4-[1-[4-(2-trityloxyethyl)cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4CCC(CCOC(c5ccccc5)(c5ccccc5)c5ccccc5)CC4)c3)ncnc21
InChIInChI=1S/C42H49N5O2Si/c1-50(2,3)28-27-48-32-46-25-23-39-40(43-31-44-41(39)46)34-29-45-47(30-34)38-21-19-33(20-22-38)24-26-49-42(35-13-7-4-8-14-35,36-15-9-5-10-16-36)37-17-11-6-12-18-37/h4-18,23,25,29-31,33,38H,19-22,24,26-28,32H2,1-3H3
InChIKeyHIODGDOULCSXHA-UHFFFAOYSA-N
MW683.97 g/mol
LogP9.74
Rot. Bonds14

About trimethyl-[2-[[4-[1-[4-(2-trityloxyethyl)cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane

trimethyl-[2-[[4-[1-[4-(2-trityloxyethyl)cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane (PubChem CID 66598137) has the molecular formula C42H49N5O2Si and a molecular weight of 683.97 g/mol. Its IUPAC name is trimethyl-[2-[[4-[1-[4-(2-trityloxyethyl)cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane.

Molecular Properties

Compound Nametrimethyl-[2-[[4-[1-[4-(2-trityloxyethyl)cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane
PubChem CID66598137
Molecular FormulaC42H49N5O2Si
Molecular Weight683.97 g/mol
Exact Mass683.37
IUPAC Nametrimethyl-[2-[[4-[1-[4-(2-trityloxyethyl)cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4CCC(CCOC(c5ccccc5)(c5ccccc5)c5ccccc5)CC4)c3)ncnc21
InChIInChI=1S/C42H49N5O2Si/c1-50(2,3)28-27-48-32-46-25-23-39-40(43-31-44-41(39)46)34-29-45-47(30-34)38-21-19-33(20-22-38)24-26-49-42(35-13-7-4-8-14-35,36-15-9-5-10-16-36)37-17-11-6-12-18-37/h4-18,23,25,29-31,33,38H,19-22,24,26-28,32H2,1-3H3
InChIKeyHIODGDOULCSXHA-UHFFFAOYSA-N
XLogP9.74
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.97
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[[4-[1-[4-(2-trityloxyethyl)cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane?
The IUPAC name of trimethyl-[2-[[4-[1-[4-(2-trityloxyethyl)cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane (CID 66598137) is trimethyl-[2-[[4-[1-[4-(2-trityloxyethyl)cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane.
What is the SMILES notation for trimethyl-[2-[[4-[1-[4-(2-trityloxyethyl)cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane?
The canonical SMILES for trimethyl-[2-[[4-[1-[4-(2-trityloxyethyl)cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4CCC(CCOC(c5ccccc5)(c5ccccc5)c5ccccc5)CC4)c3)ncnc21.
What is the InChIKey of trimethyl-[2-[[4-[1-[4-(2-trityloxyethyl)cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane?
The InChIKey is HIODGDOULCSXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N5O2Si/c1-50(2,3)28-27-48-32-46-25-23-39-40(43-31-44-41(39)46)34-29-45-47(30-34)38-21-19-33(20-22-38)24-26-49-42(35-13-7-4-8-14-35,36-15-9-5-10-16-36)37-17-11-6-12-18-37/h4-18,23,25,29-31,33,38H,19-22,24,26-28,32H2,1-3H3.
What are the key properties of trimethyl-[2-[[4-[1-[4-(2-trityloxyethyl)cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane?
trimethyl-[2-[[4-[1-[4-(2-trityloxyethyl)cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane has a molecular weight of 683.97 g/mol, XLogP of 9.74, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[[4-[1-[4-(2-trityloxyethyl)cyclohexyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane is sourced from PubChem (CID 66598137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).