4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;ditert-butyl (2S,5S)-5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate

C64H85N11O8Si2 — CID 158003264

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

4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;ditert-butyl (2S,5S)-5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate (PubChem CID 158003264) has the molecular formula C64H85N11O8Si2 and a molecular weight of 1192.62 g/mol. Its IUPAC name is 4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;ditert-butyl (2S,5S)-5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;ditert-butyl (2S,5S)-5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
• PubChem CID: 158003264
• Molecular Formula: C64H85N11O8Si2
• Molecular Weight: 1192.62 g/mol
• Exact Mass: 1191.61
• IUPAC Name: 4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;ditert-butyl (2S,5S)-5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
• SMILES: CC(C)(C)OC(=O)[C@@H]1CC[C@H](c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)CN1C(=O)OC(C)(C)C.Nc1cc(C2CCC(C(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
• InChI: InChI=1S/C42H64N6O6Si2.C22H21N5O2/c1-41(2,3)53-39(49)36-18-17-31(27-47(36)40(50)54-42(4,5)6)35-24-37(46(28-51-19-21-55(7,8)9)29-52-20-22-56(10,11)12)48-38(45-35)33(26-44-48)32-23-30-15-13-14-16-34(30)43-25-32;23-20-10-19(13-5-7-14(8-6-13)22(28)29)26-21-17(12-25-27(20)21)16-9-15-3-1-2-4-18(15)24-11-16/h13-16,23-26,31,36H,17-22,27-29H2,1-12H3;1-4,9-14H,5-8,23H2,(H,28,29)/t31-,36-;/m0./s1
• InChIKey: FDZHHQRKBSYQNX-KCBDSCKRSA-N
• XLogP: 13.09
• TPSA: 227.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.62
LogP ≤ 5	13.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;ditert-butyl (2S,5S)-5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?

The IUPAC name of 4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;ditert-butyl (2S,5S)-5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate (CID 158003264) is 4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;ditert-butyl (2S,5S)-5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate.

What is the SMILES notation for 4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;ditert-butyl (2S,5S)-5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?

The canonical SMILES for 4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;ditert-butyl (2S,5S)-5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1CC[C@H](c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccccc5c4)c3n2)CN1C(=O)OC(C)(C)C.Nc1cc(C2CCC(C(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.

What is the InChIKey of 4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;ditert-butyl (2S,5S)-5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?

The InChIKey is FDZHHQRKBSYQNX-KCBDSCKRSA-N. The full InChI is InChI=1S/C42H64N6O6Si2.C22H21N5O2/c1-41(2,3)53-39(49)36-18-17-31(27-47(36)40(50)54-42(4,5)6)35-24-37(46(28-51-19-21-55(7,8)9)29-52-20-22-56(10,11)12)48-38(45-35)33(26-44-48)32-23-30-15-13-14-16-34(30)43-25-32;23-20-10-19(13-5-7-14(8-6-13)22(28)29)26-21-17(12-25-27(20)21)16-9-15-3-1-2-4-18(15)24-11-16/h13-16,23-26,31,36H,17-22,27-29H2,1-12H3;1-4,9-14H,5-8,23H2,(H,28,29)/t31-,36-;/m0./s1.

What are the key properties of 4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;ditert-butyl (2S,5S)-5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?

4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;ditert-butyl (2S,5S)-5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate has a molecular weight of 1192.62 g/mol, XLogP of 13.09, 17 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;ditert-butyl (2S,5S)-5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate is sourced from PubChem (CID 158003264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).