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

C33H48N6O4Si2 — CID 67494275

IUPAC4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCN(C(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C33H48N6O4Si2/c1-44(2,3)17-15-42-23-38(24-43-16-18-45(4,5)6)31-20-30(25-11-13-37(14-12-25)33(40)41)36-32-28(22-35-39(31)32)27-19-26-9-7-8-10-29(26)34-21-27/h7-10,19-22,25H,11-18,23-24H2,1-6H3,(H,40,41)
InChIKeyBNTJCJMDVMFWFV-UHFFFAOYSA-N
MW648.96 g/mol
LogP7.23
Rot. Bonds13

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

4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid (PubChem CID 67494275) has the molecular formula C33H48N6O4Si2 and a molecular weight of 648.96 g/mol. Its IUPAC name is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid
PubChem CID67494275
Molecular FormulaC33H48N6O4Si2
Molecular Weight648.96 g/mol
Exact Mass648.33
IUPAC Name4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCN(C(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C33H48N6O4Si2/c1-44(2,3)17-15-42-23-38(24-43-16-18-45(4,5)6)31-20-30(25-11-13-37(14-12-25)33(40)41)36-32-28(22-35-39(31)32)27-19-26-9-7-8-10-29(26)34-21-27/h7-10,19-22,25H,11-18,23-24H2,1-6H3,(H,40,41)
InChIKeyBNTJCJMDVMFWFV-UHFFFAOYSA-N
XLogP7.23
TPSA105.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.96
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

4-[4-(3-Quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]morpholine
CID 60182389
Pyrazolo pyrimidine, 5k
CID 25196900
Ethyl 3-(3-(3,4-difluorophenyl)-2-(pyridin-4-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 45486203
US10071079, Example 935
CID 132272769
US10071079, Example 951
CID 132272782
tert-butyl 6-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)quinolin-4-ylcarbamate
CID 24905231
1-[(3R)-3-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 71462712
4-[6-[4-(4-Methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;tris(2,2,2-trifluoroacetic acid)
CID 60182379
2-(2-Quinolin-2-ylethyl)-[1,2,4]triazolo[5,1-f][1,6]naphthyridine
CID 70117282
US11186582, Example 127
CID 118470951
US10071079, Example 936
CID 132272766
US10071079, Example 947
CID 132272779

Frequently Asked Questions

What is the IUPAC name of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid (CID 67494275) is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCN(C(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid?
The InChIKey is BNTJCJMDVMFWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N6O4Si2/c1-44(2,3)17-15-42-23-38(24-43-16-18-45(4,5)6)31-20-30(25-11-13-37(14-12-25)33(40)41)36-32-28(22-35-39(31)32)27-19-26-9-7-8-10-29(26)34-21-27/h7-10,19-22,25H,11-18,23-24H2,1-6H3,(H,40,41).
What are the key properties of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid?
4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid has a molecular weight of 648.96 g/mol, XLogP of 7.23, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67494275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).