tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate

C64H108ClN9O8Si4 — CID 159487237

IUPACtert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(Cl)nc4)c3n2)CC1.Cc1cnn2c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C3CCC(C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C34H54ClN5O4Si2.C30H54N4O4Si2/c1-34(2,3)44-33(41)26-12-10-25(11-13-26)29-20-31(40-32(38-29)28(22-37-40)27-14-15-30(35)36-21-27)39(23-42-16-18-45(4,5)6)24-43-17-19-46(7,8)9;1-23-20-31-34-27(33(21-36-15-17-39(5,6)7)22-37-16-18-40(8,9)10)19-26(32-28(23)34)24-11-13-25(14-12-24)29(35)38-30(2,3)4/h14-15,20-22,25-26H,10-13,16-19,23-24H2,1-9H3;19-20,24-25H,11-18,21-22H2,1-10H3
InChIKeyLXSRGULGYSPUOD-UHFFFAOYSA-N
MW1279.42 g/mol
LogP15.58
Rot. Bonds27

About tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate

tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate (PubChem CID 159487237) has the molecular formula C64H108ClN9O8Si4 and a molecular weight of 1279.42 g/mol. Its IUPAC name is tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
PubChem CID159487237
Molecular FormulaC64H108ClN9O8Si4
Molecular Weight1279.42 g/mol
Exact Mass1277.71
IUPAC Nametert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(Cl)nc4)c3n2)CC1.Cc1cnn2c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C3CCC(C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C34H54ClN5O4Si2.C30H54N4O4Si2/c1-34(2,3)44-33(41)26-12-10-25(11-13-26)29-20-31(40-32(38-29)28(22-37-40)27-14-15-30(35)36-21-27)39(23-42-16-18-45(4,5)6)24-43-17-19-46(7,8)9;1-23-20-31-34-27(33(21-36-15-17-39(5,6)7)22-37-16-18-40(8,9)10)19-26(32-28(23)34)24-11-13-25(14-12-24)29(35)38-30(2,3)4/h14-15,20-22,25-26H,10-13,16-19,23-24H2,1-9H3;19-20,24-25H,11-18,21-22H2,1-10H3
InChIKeyLXSRGULGYSPUOD-UHFFFAOYSA-N
XLogP15.58
TPSA169.27 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001279.42
LogP ≤ 515.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

Ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate
CID 67513796
Ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate
CID 67518034
Ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate
CID 68073537
Ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate
CID 70215425
tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87343743
Tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87343744
2-[4-[7-[Bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 87421796
2-[4-[7-[Bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 87421807
2-[4-[7-[Bis(2-trimethylsilylethoxymethyl)amino]-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 87421838
2-[4-[7-[Bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 87421851
Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
CID 88214753
Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
CID 88214817

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate (CID 159487237) is tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(Cl)nc4)c3n2)CC1.Cc1cnn2c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C3CCC(C(=O)OC(C)(C)C)CC3)nc12.
What is the InChIKey of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?
The InChIKey is LXSRGULGYSPUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54ClN5O4Si2.C30H54N4O4Si2/c1-34(2,3)44-33(41)26-12-10-25(11-13-26)29-20-31(40-32(38-29)28(22-37-40)27-14-15-30(35)36-21-27)39(23-42-16-18-45(4,5)6)24-43-17-19-46(7,8)9;1-23-20-31-34-27(33(21-36-15-17-39(5,6)7)22-37-16-18-40(8,9)10)19-26(32-28(23)34)24-11-13-25(14-12-24)29(35)38-30(2,3)4/h14-15,20-22,25-26H,10-13,16-19,23-24H2,1-9H3;19-20,24-25H,11-18,21-22H2,1-10H3.
What are the key properties of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?
tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate has a molecular weight of 1279.42 g/mol, XLogP of 15.58, 27 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 159487237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).