ethyl 4-[6-(benzotriazol-1-yl)-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate

C45H60N8O4Si2 — CID 66583597

IUPACethyl 4-[6-(benzotriazol-1-yl)-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2-n2nnc3ccccc32)CC1
InChIInChI=1S/C45H60N8O4Si2/c1-9-57-44(54)45(2)23-21-34(22-24-45)40-41(52-39-18-14-13-17-38(39)49-50-52)43(51(31-55-25-27-58(3,4)5)32-56-26-28-59(6,7)8)53-42(48-40)36(30-47-53)35-19-20-37(46-29-35)33-15-11-10-12-16-33/h10-20,29-30,34H,9,21-28,31-32H2,1-8H3
InChIKeyLMWVNDKEOFAZKD-UHFFFAOYSA-N
MW833.20 g/mol
LogP9.85
Rot. Bonds17

About ethyl 4-[6-(benzotriazol-1-yl)-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate

ethyl 4-[6-(benzotriazol-1-yl)-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate (PubChem CID 66583597) has the molecular formula C45H60N8O4Si2 and a molecular weight of 833.20 g/mol. Its IUPAC name is ethyl 4-[6-(benzotriazol-1-yl)-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(benzotriazol-1-yl)-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate
PubChem CID66583597
Molecular FormulaC45H60N8O4Si2
Molecular Weight833.20 g/mol
Exact Mass832.43
IUPAC Nameethyl 4-[6-(benzotriazol-1-yl)-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2-n2nnc3ccccc32)CC1
InChIInChI=1S/C45H60N8O4Si2/c1-9-57-44(54)45(2)23-21-34(22-24-45)40-41(52-39-18-14-13-17-38(39)49-50-52)43(51(31-55-25-27-58(3,4)5)32-56-26-28-59(6,7)8)53-42(48-40)36(30-47-53)35-19-20-37(46-29-35)33-15-11-10-12-16-33/h10-20,29-30,34H,9,21-28,31-32H2,1-8H3
InChIKeyLMWVNDKEOFAZKD-UHFFFAOYSA-N
XLogP9.85
TPSA121.79 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.20
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze ethyl 4-[6-(benzotriazol-1-yl)-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(benzotriazol-1-yl)-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[6-(benzotriazol-1-yl)-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate (CID 66583597) is ethyl 4-[6-(benzotriazol-1-yl)-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(benzotriazol-1-yl)-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(benzotriazol-1-yl)-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate is CCOC(=O)C1(C)CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2-n2nnc3ccccc32)CC1.
What is the InChIKey of ethyl 4-[6-(benzotriazol-1-yl)-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate?
The InChIKey is LMWVNDKEOFAZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60N8O4Si2/c1-9-57-44(54)45(2)23-21-34(22-24-45)40-41(52-39-18-14-13-17-38(39)49-50-52)43(51(31-55-25-27-58(3,4)5)32-56-26-28-59(6,7)8)53-42(48-40)36(30-47-53)35-19-20-37(46-29-35)33-15-11-10-12-16-33/h10-20,29-30,34H,9,21-28,31-32H2,1-8H3.
What are the key properties of ethyl 4-[6-(benzotriazol-1-yl)-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate?
ethyl 4-[6-(benzotriazol-1-yl)-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate has a molecular weight of 833.20 g/mol, XLogP of 9.85, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(benzotriazol-1-yl)-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 66583597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).