4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate

C57H70Br2N10O6Si2 — CID 157127644

About 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate

4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate (PubChem CID 157127644) has the molecular formula C57H70Br2N10O6Si2 and a molecular weight of 1207.23 g/mol. Its IUPAC name is 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
• PubChem CID: 157127644
• Molecular Formula: C57H70Br2N10O6Si2
• Molecular Weight: 1207.23 g/mol
• Exact Mass: 1204.34
• IUPAC Name: 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1.Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
• InChI: InChI=1S/C35H50BrN5O4Si2.C22H20BrN5O2/c1-43-35(42)26-14-12-25(13-15-26)32-31(36)34(40(23-44-16-18-46(2,3)4)24-45-17-19-47(5,6)7)41-33(39-32)29(22-38-41)28-20-27-10-8-9-11-30(27)37-21-28;23-18-19(12-5-7-13(8-6-12)22(29)30)27-21-16(11-26-28(21)20(18)24)15-9-14-3-1-2-4-17(14)25-10-15/h8-11,20-22,25-26H,12-19,23-24H2,1-7H3;1-4,9-13H,5-8,24H2,(H,29,30)
• InChIKey: AIRPGOVGYXLIQQ-UHFFFAOYSA-N
• XLogP: 13.23
• TPSA: 197.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.23
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?

The IUPAC name of 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate (CID 157127644) is 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?

The canonical SMILES for 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1.Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.

What is the InChIKey of 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?

The InChIKey is AIRPGOVGYXLIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50BrN5O4Si2.C22H20BrN5O2/c1-43-35(42)26-14-12-25(13-15-26)32-31(36)34(40(23-44-16-18-46(2,3)4)24-45-17-19-47(5,6)7)41-33(39-32)29(22-38-41)28-20-27-10-8-9-11-30(27)37-21-28;23-18-19(12-5-7-13(8-6-12)22(29)30)27-21-16(11-26-28(21)20(18)24)15-9-14-3-1-2-4-17(14)25-10-15/h8-11,20-22,25-26H,12-19,23-24H2,1-7H3;1-4,9-13H,5-8,24H2,(H,29,30).

What are the key properties of 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?

4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate has a molecular weight of 1207.23 g/mol, XLogP of 13.23, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 157127644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).