methyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]acetate

C38H55N5O5Si2 — CID 66583471

IUPACmethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]acetate
SMILESCOC(=O)CC1(O)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ccccc5)nc4)c3n2)CC1
InChIInChI=1S/C38H55N5O5Si2/c1-46-36(44)24-38(45)17-15-30(16-18-38)34-23-35(42(27-47-19-21-49(2,3)4)28-48-20-22-50(5,6)7)43-37(41-34)32(26-40-43)31-13-14-33(39-25-31)29-11-9-8-10-12-29/h8-14,23,25-26,30,45H,15-22,24,27-28H2,1-7H3
InChIKeyWKQXRKVCDYXEKL-UHFFFAOYSA-N
MW718.06 g/mol
LogP7.84
Rot. Bonds16

About methyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]acetate

methyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]acetate (PubChem CID 66583471) has the molecular formula C38H55N5O5Si2 and a molecular weight of 718.06 g/mol. Its IUPAC name is methyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]acetate
PubChem CID66583471
Molecular FormulaC38H55N5O5Si2
Molecular Weight718.06 g/mol
Exact Mass717.37
IUPAC Namemethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]acetate
SMILESCOC(=O)CC1(O)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ccccc5)nc4)c3n2)CC1
InChIInChI=1S/C38H55N5O5Si2/c1-46-36(44)24-38(45)17-15-30(16-18-38)34-23-35(42(27-47-19-21-49(2,3)4)28-48-20-22-50(5,6)7)43-37(41-34)32(26-40-43)31-13-14-33(39-25-31)29-11-9-8-10-12-29/h8-14,23,25-26,30,45H,15-22,24,27-28H2,1-7H3
InChIKeyWKQXRKVCDYXEKL-UHFFFAOYSA-N
XLogP7.84
TPSA111.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.06
LogP ≤ 57.84
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 methyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]acetate (CID 66583471) is methyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]acetate is COC(=O)CC1(O)CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ccccc5)nc4)c3n2)CC1.
What is the InChIKey of methyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]acetate?
The InChIKey is WKQXRKVCDYXEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55N5O5Si2/c1-46-36(44)24-38(45)17-15-30(16-18-38)34-23-35(42(27-47-19-21-49(2,3)4)28-48-20-22-50(5,6)7)43-37(41-34)32(26-40-43)31-13-14-33(39-25-31)29-11-9-8-10-12-29/h8-14,23,25-26,30,45H,15-22,24,27-28H2,1-7H3.
What are the key properties of methyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]acetate?
methyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]acetate has a molecular weight of 718.06 g/mol, XLogP of 7.84, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]acetate is sourced from PubChem (CID 66583471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).