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

C28H49IN4O4Si2 — CID 66733407

IUPACethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)CC1
InChIInChI=1S/C28H49IN4O4Si2/c1-8-37-27(34)17-22-9-11-23(12-10-22)25-18-26(33-28(31-25)24(29)19-30-33)32(20-35-13-15-38(2,3)4)21-36-14-16-39(5,6)7/h18-19,22-23H,8-17,20-21H2,1-7H3
InChIKeyBJUKQJDHNNUFCV-UHFFFAOYSA-N
MW688.80 g/mol
LogP6.99
Rot. Bonds15

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

ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate (PubChem CID 66733407) has the molecular formula C28H49IN4O4Si2 and a molecular weight of 688.80 g/mol. Its IUPAC name is ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate
PubChem CID66733407
Molecular FormulaC28H49IN4O4Si2
Molecular Weight688.80 g/mol
Exact Mass688.23
IUPAC Nameethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)CC1
InChIInChI=1S/C28H49IN4O4Si2/c1-8-37-27(34)17-22-9-11-23(12-10-22)25-18-26(33-28(31-25)24(29)19-30-33)32(20-35-13-15-38(2,3)4)21-36-14-16-39(5,6)7/h18-19,22-23H,8-17,20-21H2,1-7H3
InChIKeyBJUKQJDHNNUFCV-UHFFFAOYSA-N
XLogP6.99
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.80
LogP ≤ 56.99
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 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate (CID 66733407) is ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate is CCOC(=O)CC1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)CC1.
What is the InChIKey of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate?
The InChIKey is BJUKQJDHNNUFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49IN4O4Si2/c1-8-37-27(34)17-22-9-11-23(12-10-22)25-18-26(33-28(31-25)24(29)19-30-33)32(20-35-13-15-38(2,3)4)21-36-14-16-39(5,6)7/h18-19,22-23H,8-17,20-21H2,1-7H3.
What are the key properties of ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate?
ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate has a molecular weight of 688.80 g/mol, XLogP of 6.99, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate is sourced from PubChem (CID 66733407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).