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

C42H61N5O4Si2 — CID 67514224

IUPACtert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-ethenyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
SMILESC=Cc1c(C2CCC(C(=O)OC(C)(C)C)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C42H61N5O4Si2/c1-11-35-38(32-17-19-33(20-18-32)41(48)51-42(2,3)4)45-39-36(34-21-22-37(43-27-34)31-15-13-12-14-16-31)28-44-47(39)40(35)46(29-49-23-25-52(5,6)7)30-50-24-26-53(8,9)10/h11-16,21-22,27-28,32-33H,1,17-20,23-26,29-30H2,2-10H3
InChIKeySPLZSPHKOHNQBV-UHFFFAOYSA-N
MW756.15 g/mol
LogP10.15
Rot. Bonds16

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

tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-ethenyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate (PubChem CID 67514224) has the molecular formula C42H61N5O4Si2 and a molecular weight of 756.15 g/mol. Its IUPAC name is tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-ethenyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-ethenyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
PubChem CID67514224
Molecular FormulaC42H61N5O4Si2
Molecular Weight756.15 g/mol
Exact Mass755.43
IUPAC Nametert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-ethenyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
SMILESC=Cc1c(C2CCC(C(=O)OC(C)(C)C)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C42H61N5O4Si2/c1-11-35-38(32-17-19-33(20-18-32)41(48)51-42(2,3)4)45-39-36(34-21-22-37(43-27-34)31-15-13-12-14-16-31)28-44-47(39)40(35)46(29-49-23-25-52(5,6)7)30-50-24-26-53(8,9)10/h11-16,21-22,27-28,32-33H,1,17-20,23-26,29-30H2,2-10H3
InChIKeySPLZSPHKOHNQBV-UHFFFAOYSA-N
XLogP10.15
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.15
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-ethenyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-ethenyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate (CID 67514224) is tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-ethenyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-ethenyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-ethenyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate is C=Cc1c(C2CCC(C(=O)OC(C)(C)C)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-ethenyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?
The InChIKey is SPLZSPHKOHNQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H61N5O4Si2/c1-11-35-38(32-17-19-33(20-18-32)41(48)51-42(2,3)4)45-39-36(34-21-22-37(43-27-34)31-15-13-12-14-16-31)28-44-47(39)40(35)46(29-49-23-25-52(5,6)7)30-50-24-26-53(8,9)10/h11-16,21-22,27-28,32-33H,1,17-20,23-26,29-30H2,2-10H3.
What are the key properties of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-ethenyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?
tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-ethenyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate has a molecular weight of 756.15 g/mol, XLogP of 10.15, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-ethenyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 67514224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).