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

C39H58N6O4Si2 — CID 66583502

IUPACethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2N)CC1
InChIInChI=1S/C39H58N6O4Si2/c1-9-49-38(46)39(2)19-17-30(18-20-39)35-34(40)37(44(27-47-21-23-50(3,4)5)28-48-22-24-51(6,7)8)45-36(43-35)32(26-42-45)31-15-16-33(41-25-31)29-13-11-10-12-14-29/h10-16,25-26,30H,9,17-24,27-28,40H2,1-8H3
InChIKeyCJUHOMCVCUGWMQ-UHFFFAOYSA-N
MW731.10 g/mol
LogP8.70
Rot. Bonds16

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

ethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate (PubChem CID 66583502) has the molecular formula C39H58N6O4Si2 and a molecular weight of 731.10 g/mol. Its IUPAC name is ethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate
PubChem CID66583502
Molecular FormulaC39H58N6O4Si2
Molecular Weight731.10 g/mol
Exact Mass730.41
IUPAC Nameethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2N)CC1
InChIInChI=1S/C39H58N6O4Si2/c1-9-49-38(46)39(2)19-17-30(18-20-39)35-34(40)37(44(27-47-21-23-50(3,4)5)28-48-22-24-51(6,7)8)45-36(43-35)32(26-42-45)31-15-16-33(41-25-31)29-13-11-10-12-14-29/h10-16,25-26,30H,9,17-24,27-28,40H2,1-8H3
InChIKeyCJUHOMCVCUGWMQ-UHFFFAOYSA-N
XLogP8.70
TPSA117.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.10
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate (CID 66583502) is ethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate is CCOC(=O)C1(C)CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2N)CC1.
What is the InChIKey of ethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate?
The InChIKey is CJUHOMCVCUGWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58N6O4Si2/c1-9-49-38(46)39(2)19-17-30(18-20-39)35-34(40)37(44(27-47-21-23-50(3,4)5)28-48-22-24-51(6,7)8)45-36(43-35)32(26-42-45)31-15-16-33(41-25-31)29-13-11-10-12-14-29/h10-16,25-26,30H,9,17-24,27-28,40H2,1-8H3.
What are the key properties of ethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate?
ethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate has a molecular weight of 731.10 g/mol, XLogP of 8.70, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-amino-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 66583502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).