methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate

C38H46N6O4Si2 — CID 88579556

IUPACmethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
SMILES[C-]#[N+]c1c(-c2ccc(C(=O)OC)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C38H46N6O4Si2/c1-39-35-34(29-14-16-30(17-15-29)38(45)46-2)42-36-32(31-18-19-33(40-24-31)28-12-10-9-11-13-28)25-41-44(36)37(35)43(26-47-20-22-49(3,4)5)27-48-21-23-50(6,7)8/h9-19,24-25H,20-23,26-27H2,2-8H3
InChIKeyGXBSHDFUKVYMEN-UHFFFAOYSA-N
MW707.00 g/mol
LogP8.89
Rot. Bonds15

About methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate

methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate (PubChem CID 88579556) has the molecular formula C38H46N6O4Si2 and a molecular weight of 707.00 g/mol. Its IUPAC name is methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
PubChem CID88579556
Molecular FormulaC38H46N6O4Si2
Molecular Weight707.00 g/mol
Exact Mass706.31
IUPAC Namemethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
SMILES[C-]#[N+]c1c(-c2ccc(C(=O)OC)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C38H46N6O4Si2/c1-39-35-34(29-14-16-30(17-15-29)38(45)46-2)42-36-32(31-18-19-33(40-24-31)28-12-10-9-11-13-28)25-41-44(36)37(35)43(26-47-20-22-49(3,4)5)27-48-21-23-50(6,7)8/h9-19,24-25H,20-23,26-27H2,2-8H3
InChIKeyGXBSHDFUKVYMEN-UHFFFAOYSA-N
XLogP8.89
TPSA95.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.00
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
The IUPAC name of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate (CID 88579556) is methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
The canonical SMILES for methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate is [C-]#[N+]c1c(-c2ccc(C(=O)OC)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.
What is the InChIKey of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
The InChIKey is GXBSHDFUKVYMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O4Si2/c1-39-35-34(29-14-16-30(17-15-29)38(45)46-2)42-36-32(31-18-19-33(40-24-31)28-12-10-9-11-13-28)25-41-44(36)37(35)43(26-47-20-22-49(3,4)5)27-48-21-23-50(6,7)8/h9-19,24-25H,20-23,26-27H2,2-8H3.
What are the key properties of methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate?
methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate has a molecular weight of 707.00 g/mol, XLogP of 8.89, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-isocyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]benzoate is sourced from PubChem (CID 88579556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).