ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate

C39H55N5O4Si2 — CID 66583831

IUPACethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[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(-c4ccc(-c5ccccc5)nc4)c3n2)CC1
InChIInChI=1S/C39H55N5O4Si2/c1-9-48-38(45)39(2)19-17-31(18-20-39)35-25-36(43(28-46-21-23-49(3,4)5)29-47-22-24-50(6,7)8)44-37(42-35)33(27-41-44)32-15-16-34(40-26-32)30-13-11-10-12-14-30/h10-17,25-27H,9,18-24,28-29H2,1-8H3
InChIKeyNSINPWGLFGLYAB-UHFFFAOYSA-N
MW714.07 g/mol
LogP9.03
Rot. Bonds16

About ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate

ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate (PubChem CID 66583831) has the molecular formula C39H55N5O4Si2 and a molecular weight of 714.07 g/mol. Its IUPAC name is ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate
PubChem CID66583831
Molecular FormulaC39H55N5O4Si2
Molecular Weight714.07 g/mol
Exact Mass713.38
IUPAC Nameethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[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(-c4ccc(-c5ccccc5)nc4)c3n2)CC1
InChIInChI=1S/C39H55N5O4Si2/c1-9-48-38(45)39(2)19-17-31(18-20-39)35-25-36(43(28-46-21-23-49(3,4)5)29-47-22-24-50(6,7)8)44-37(42-35)33(27-41-44)32-15-16-34(40-26-32)30-13-11-10-12-14-30/h10-17,25-27H,9,18-24,28-29H2,1-8H3
InChIKeyNSINPWGLFGLYAB-UHFFFAOYSA-N
XLogP9.03
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.07
LogP ≤ 59.03
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 ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate (CID 66583831) is ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[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-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[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(-c4ccc(-c5ccccc5)nc4)c3n2)CC1.
What is the InChIKey of ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is NSINPWGLFGLYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55N5O4Si2/c1-9-48-38(45)39(2)19-17-31(18-20-39)35-25-36(43(28-46-21-23-49(3,4)5)29-47-22-24-50(6,7)8)44-37(42-35)33(27-41-44)32-15-16-34(40-26-32)30-13-11-10-12-14-30/h10-17,25-27H,9,18-24,28-29H2,1-8H3.
What are the key properties of ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate?
ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 714.07 g/mol, XLogP of 9.03, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 66583831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).