4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid

C28H47N7O4Si2 — CID 66739857

IUPAC4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid
SMILESCn1cc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4CCN(C(=O)O)CC4)nc23)cn1
InChIInChI=1S/C28H47N7O4Si2/c1-32-19-23(17-29-32)24-18-30-35-26(16-25(31-27(24)35)22-8-10-33(11-9-22)28(36)37)34(20-38-12-14-40(2,3)4)21-39-13-15-41(5,6)7/h16-19,22H,8-15,20-21H2,1-7H3,(H,36,37)
InChIKeyWEKZOGYAGKUYDK-UHFFFAOYSA-N
MW601.90 g/mol
LogP5.42
Rot. Bonds13

About 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid

4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid (PubChem CID 66739857) has the molecular formula C28H47N7O4Si2 and a molecular weight of 601.90 g/mol. Its IUPAC name is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid
PubChem CID66739857
Molecular FormulaC28H47N7O4Si2
Molecular Weight601.90 g/mol
Exact Mass601.32
IUPAC Name4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid
SMILESCn1cc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4CCN(C(=O)O)CC4)nc23)cn1
InChIInChI=1S/C28H47N7O4Si2/c1-32-19-23(17-29-32)24-18-30-35-26(16-25(31-27(24)35)22-8-10-33(11-9-22)28(36)37)34(20-38-12-14-40(2,3)4)21-39-13-15-41(5,6)7/h16-19,22H,8-15,20-21H2,1-7H3,(H,36,37)
InChIKeyWEKZOGYAGKUYDK-UHFFFAOYSA-N
XLogP5.42
TPSA110.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.90
LogP ≤ 55.42
H-Bond Donors ≤ 51
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 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid (CID 66739857) is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid is Cn1cc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4CCN(C(=O)O)CC4)nc23)cn1.
What is the InChIKey of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid?
The InChIKey is WEKZOGYAGKUYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N7O4Si2/c1-32-19-23(17-29-32)24-18-30-35-26(16-25(31-27(24)35)22-8-10-33(11-9-22)28(36)37)34(20-38-12-14-40(2,3)4)21-39-13-15-41(5,6)7/h16-19,22H,8-15,20-21H2,1-7H3,(H,36,37).
What are the key properties of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid?
4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid has a molecular weight of 601.90 g/mol, XLogP of 5.42, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 66739857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).