1-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-ethylcyclohex-3-en-1-yl]ethanone;5-chloro-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone

C62H108BClN8O8Si4 — CID 158257990

IUPAC1-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-ethylcyclohex-3-en-1-yl]ethanone;5-chloro-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone
SMILESCCC1(C(C)=O)CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CCC1(C(C)=O)CC=C(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(Cl)nc2ccnn12
InChIInChI=1S/C28H48N4O3Si2.C18H33ClN4O2Si2.C16H27BO3/c1-9-28(23(2)33)13-10-24(11-14-28)25-20-27(32-26(30-25)12-15-29-32)31(21-34-16-18-36(3,4)5)22-35-17-19-37(6,7)8;1-26(2,3)11-9-24-14-22(15-25-10-12-27(4,5)6)18-13-16(19)21-17-7-8-20-23(17)18;1-7-16(12(2)18)10-8-13(9-11-16)17-19-14(3,4)15(5,6)20-17/h10,12,15,20H,9,11,13-14,16-19,21-22H2,1-8H3;7-8,13H,9-12,14-15H2,1-6H3;8H,7,9-11H2,1-6H3
InChIKeyGHNBPNPDUKMMKA-UHFFFAOYSA-N
MW1252.20 g/mol
LogP15.24
Rot. Bonds28

About 1-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-ethylcyclohex-3-en-1-yl]ethanone;5-chloro-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone

1-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-ethylcyclohex-3-en-1-yl]ethanone;5-chloro-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone (PubChem CID 158257990) has the molecular formula C62H108BClN8O8Si4 and a molecular weight of 1252.20 g/mol. Its IUPAC name is 1-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-ethylcyclohex-3-en-1-yl]ethanone;5-chloro-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-ethylcyclohex-3-en-1-yl]ethanone;5-chloro-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone
PubChem CID158257990
Molecular FormulaC62H108BClN8O8Si4
Molecular Weight1252.20 g/mol
Exact Mass1250.71
IUPAC Name1-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-ethylcyclohex-3-en-1-yl]ethanone;5-chloro-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone
SMILESCCC1(C(C)=O)CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CCC1(C(C)=O)CC=C(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(Cl)nc2ccnn12
InChIInChI=1S/C28H48N4O3Si2.C18H33ClN4O2Si2.C16H27BO3/c1-9-28(23(2)33)13-10-24(11-14-28)25-20-27(32-26(30-25)12-15-29-32)31(21-34-16-18-36(3,4)5)22-35-17-19-37(6,7)8;1-26(2,3)11-9-24-14-22(15-25-10-12-27(4,5)6)18-13-16(19)21-17-7-8-20-23(17)18;1-7-16(12(2)18)10-8-13(9-11-16)17-19-14(3,4)15(5,6)20-17/h10,12,15,20H,9,11,13-14,16-19,21-22H2,1-8H3;7-8,13H,9-12,14-15H2,1-6H3;8H,7,9-11H2,1-6H3
InChIKeyGHNBPNPDUKMMKA-UHFFFAOYSA-N
XLogP15.24
TPSA156.38 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001252.20
LogP ≤ 515.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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 1-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-ethylcyclohex-3-en-1-yl]ethanone;5-chloro-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-ethylcyclohex-3-en-1-yl]ethanone;5-chloro-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-ethylcyclohex-3-en-1-yl]ethanone;5-chloro-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone (CID 158257990) is 1-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-ethylcyclohex-3-en-1-yl]ethanone;5-chloro-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-ethylcyclohex-3-en-1-yl]ethanone;5-chloro-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-ethylcyclohex-3-en-1-yl]ethanone;5-chloro-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone is CCC1(C(C)=O)CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CCC1(C(C)=O)CC=C(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(Cl)nc2ccnn12.
What is the InChIKey of 1-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-ethylcyclohex-3-en-1-yl]ethanone;5-chloro-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone?
The InChIKey is GHNBPNPDUKMMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N4O3Si2.C18H33ClN4O2Si2.C16H27BO3/c1-9-28(23(2)33)13-10-24(11-14-28)25-20-27(32-26(30-25)12-15-29-32)31(21-34-16-18-36(3,4)5)22-35-17-19-37(6,7)8;1-26(2,3)11-9-24-14-22(15-25-10-12-27(4,5)6)18-13-16(19)21-17-7-8-20-23(17)18;1-7-16(12(2)18)10-8-13(9-11-16)17-19-14(3,4)15(5,6)20-17/h10,12,15,20H,9,11,13-14,16-19,21-22H2,1-8H3;7-8,13H,9-12,14-15H2,1-6H3;8H,7,9-11H2,1-6H3.
What are the key properties of 1-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-ethylcyclohex-3-en-1-yl]ethanone;5-chloro-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone?
1-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-ethylcyclohex-3-en-1-yl]ethanone;5-chloro-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone has a molecular weight of 1252.20 g/mol, XLogP of 15.24, 28 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]-1-ethylcyclohex-3-en-1-yl]ethanone;5-chloro-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[1-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 158257990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).