ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate

C28H47IN4O4Si2 — CID 66583572

IUPACethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C)CC=C(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)CC1
InChIInChI=1S/C28H47IN4O4Si2/c1-9-37-27(34)28(2)12-10-22(11-13-28)24-18-25(33-26(31-24)23(29)19-30-33)32(20-35-14-16-38(3,4)5)21-36-15-17-39(6,7)8/h10,18-19H,9,11-17,20-21H2,1-8H3
InChIKeyHGOVLGXZPLXTPY-UHFFFAOYSA-N
MW686.78 g/mol
LogP6.90
Rot. Bonds14

About ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate

ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate (PubChem CID 66583572) has the molecular formula C28H47IN4O4Si2 and a molecular weight of 686.78 g/mol. Its IUPAC name is ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate
PubChem CID66583572
Molecular FormulaC28H47IN4O4Si2
Molecular Weight686.78 g/mol
Exact Mass686.22
IUPAC Nameethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(C)CC=C(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)CC1
InChIInChI=1S/C28H47IN4O4Si2/c1-9-37-27(34)28(2)12-10-22(11-13-28)24-18-25(33-26(31-24)23(29)19-30-33)32(20-35-14-16-38(3,4)5)21-36-15-17-39(6,7)8/h10,18-19H,9,11-17,20-21H2,1-8H3
InChIKeyHGOVLGXZPLXTPY-UHFFFAOYSA-N
XLogP6.90
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.78
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate (CID 66583572) is ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1(C)CC=C(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)CC1.
What is the InChIKey of ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is HGOVLGXZPLXTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47IN4O4Si2/c1-9-37-27(34)28(2)12-10-22(11-13-28)24-18-25(33-26(31-24)23(29)19-30-33)32(20-35-14-16-38(3,4)5)21-36-15-17-39(6,7)8/h10,18-19H,9,11-17,20-21H2,1-8H3.
What are the key properties of ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate?
ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 686.78 g/mol, XLogP of 6.90, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 66583572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).