cis-(1R,4R)-4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid

C40H63N7O7Si2 — CID 123228914

IUPACcis-(1R,4R)-4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid
SMILESCOCCO[C@]1(C(=O)O)CC[C@@H](c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ccn(C)n5)nc4)c3n2)CC1CCOC
InChIInChI=1S/C40H63N7O7Si2/c1-45-16-13-35(44-45)34-11-10-31(26-41-34)33-27-42-47-37(46(28-52-20-22-55(4,5)6)29-53-21-23-56(7,8)9)25-36(43-38(33)47)30-12-15-40(39(48)49,54-19-18-51-3)32(24-30)14-17-50-2/h10-11,13,16,25-27,30,32H,12,14-15,17-24,28-29H2,1-9H3,(H,48,49)/t30-,32?,40-/m1/s1
InChIKeyHBKGHJYIHUAEDW-ZHPCZDFQSA-N
MW810.16 g/mol
LogP7.03
Rot. Bonds22

About cis-(1R,4R)-4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid

cis-(1R,4R)-4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid (PubChem CID 123228914) has the molecular formula C40H63N7O7Si2 and a molecular weight of 810.16 g/mol. Its IUPAC name is cis-(1R,4R)-4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,4R)-4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid
PubChem CID123228914
Molecular FormulaC40H63N7O7Si2
Molecular Weight810.16 g/mol
Exact Mass809.43
IUPAC Namecis-(1R,4R)-4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid
SMILESCOCCO[C@]1(C(=O)O)CC[C@@H](c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ccn(C)n5)nc4)c3n2)CC1CCOC
InChIInChI=1S/C40H63N7O7Si2/c1-45-16-13-35(44-45)34-11-10-31(26-41-34)33-27-42-47-37(46(28-52-20-22-55(4,5)6)29-53-21-23-56(7,8)9)25-36(43-38(33)47)30-12-15-40(39(48)49,54-19-18-51-3)32(24-30)14-17-50-2/h10-11,13,16,25-27,30,32H,12,14-15,17-24,28-29H2,1-9H3,(H,48,49)/t30-,32?,40-/m1/s1
InChIKeyHBKGHJYIHUAEDW-ZHPCZDFQSA-N
XLogP7.03
TPSA147.59 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.16
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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'}

Analyze cis-(1R,4R)-4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,4R)-4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,4R)-4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid (CID 123228914) is cis-(1R,4R)-4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,4R)-4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,4R)-4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid is COCCO[C@]1(C(=O)O)CC[C@@H](c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ccn(C)n5)nc4)c3n2)CC1CCOC.
What is the InChIKey of cis-(1R,4R)-4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid?
The InChIKey is HBKGHJYIHUAEDW-ZHPCZDFQSA-N. The full InChI is InChI=1S/C40H63N7O7Si2/c1-45-16-13-35(44-45)34-11-10-31(26-41-34)33-27-42-47-37(46(28-52-20-22-55(4,5)6)29-53-21-23-56(7,8)9)25-36(43-38(33)47)30-12-15-40(39(48)49,54-19-18-51-3)32(24-30)14-17-50-2/h10-11,13,16,25-27,30,32H,12,14-15,17-24,28-29H2,1-9H3,(H,48,49)/t30-,32?,40-/m1/s1.
What are the key properties of cis-(1R,4R)-4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid?
cis-(1R,4R)-4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid has a molecular weight of 810.16 g/mol, XLogP of 7.03, 22 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,4R)-4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-2-(2-methoxyethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123228914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).