ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid

C64H64N12O8 — CID 159966238

About ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid

ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid (PubChem CID 159966238) has the molecular formula C64H64N12O8 and a molecular weight of 1129.29 g/mol. Its IUPAC name is ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid.

Molecular Properties

• Compound Name: ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid
• PubChem CID: 159966238
• Molecular Formula: C64H64N12O8
• Molecular Weight: 1129.29 g/mol
• Exact Mass: 1128.50
• IUPAC Name: ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5ccnc6c(C(=O)O)cccc56)cnn4c3)cc2)CC1.CCOC(=O)c1cccc2c(-c3cnn4cc(-c5ccc(N6CCN(C(=O)OC(C)(C)C)CC6)cc5)cnc34)ccnc12
• InChI: InChI=1S/C33H34N6O4.C31H30N6O4/c1-5-42-31(40)27-8-6-7-26-25(13-14-34-29(26)27)28-20-36-39-21-23(19-35-30(28)39)22-9-11-24(12-10-22)37-15-17-38(18-16-37)32(41)43-33(2,3)4;1-31(2,3)41-30(40)36-15-13-35(14-16-36)22-9-7-20(8-10-22)21-17-33-28-26(18-34-37(28)19-21)23-11-12-32-27-24(23)5-4-6-25(27)29(38)39/h6-14,19-21H,5,15-18H2,1-4H3;4-12,17-19H,13-16H2,1-3H3,(H,38,39)
• InChIKey: ODYVGQOCHCQRNT-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 215.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.29
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid?

The IUPAC name of ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid (CID 159966238) is ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid.

What is the SMILES notation for ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid?

The canonical SMILES for ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5ccnc6c(C(=O)O)cccc56)cnn4c3)cc2)CC1.CCOC(=O)c1cccc2c(-c3cnn4cc(-c5ccc(N6CCN(C(=O)OC(C)(C)C)CC6)cc5)cnc34)ccnc12.

What is the InChIKey of ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid?

The InChIKey is ODYVGQOCHCQRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O4.C31H30N6O4/c1-5-42-31(40)27-8-6-7-26-25(13-14-34-29(26)27)28-20-36-39-21-23(19-35-30(28)39)22-9-11-24(12-10-22)37-15-17-38(18-16-37)32(41)43-33(2,3)4;1-31(2,3)41-30(40)36-15-13-35(14-16-36)22-9-7-20(8-10-22)21-17-33-28-26(18-34-37(28)19-21)23-11-12-32-27-24(23)5-4-6-25(27)29(38)39/h6-14,19-21H,5,15-18H2,1-4H3;4-12,17-19H,13-16H2,1-3H3,(H,38,39).

What are the key properties of ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid?

ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid has a molecular weight of 1129.29 g/mol, XLogP of 11.21, 9 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid is sourced from PubChem (CID 159966238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).