4-chloro-5-[3-[[1-[[2-[4-[5-formyl-4-[methyl(pentan-2-yl)amino]naphthalen-1-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-formylformamide;methanol

C52H63ClN8O8S2 — CID 176988078

About 4-chloro-5-[3-[[1-[[2-[4-[5-formyl-4-[methyl(pentan-2-yl)amino]naphthalen-1-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-formylformamide;methanol

4-chloro-5-[3-[[1-[[2-[4-[5-formyl-4-[methyl(pentan-2-yl)amino]naphthalen-1-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-formylformamide;methanol (PubChem CID 176988078) has the molecular formula C52H63ClN8O8S2 and a molecular weight of 1027.71 g/mol. Its IUPAC name is 4-chloro-5-[3-[[1-[[2-[4-[5-formyl-4-[methyl(pentan-2-yl)amino]naphthalen-1-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-formylformamide;methanol.

Molecular Properties

• Compound Name: 4-chloro-5-[3-[[1-[[2-[4-[5-formyl-4-[methyl(pentan-2-yl)amino]naphthalen-1-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-formylformamide;methanol
• PubChem CID: 176988078
• Molecular Formula: C52H63ClN8O8S2
• Molecular Weight: 1027.71 g/mol
• Exact Mass: 1026.39
• IUPAC Name: 4-chloro-5-[3-[[1-[[2-[4-[5-formyl-4-[methyl(pentan-2-yl)amino]naphthalen-1-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-formylformamide;methanol
• SMILES: CCCC(C)N(C)c1ccc(C2CCN(c3cc4ncc(CSN5CCC(Nc6cccc(-c7sc(C(=O)O)c(OCC=O)c7Cl)c6)CC5(C)C)cn4n3)CC2)c2cccc(C=O)c12.CO.O=CNC=O
• InChI: InChI=1S/C49H56ClN7O5S2.C2H3NO2.CH4O/c1-6-9-31(2)54(5)40-15-14-38(39-13-8-11-35(29-59)43(39)40)33-16-19-55(20-17-33)42-25-41-51-27-32(28-56(41)53-42)30-63-57-21-18-37(26-49(57,3)4)52-36-12-7-10-34(24-36)46-44(50)45(62-23-22-58)47(64-46)48(60)61;4-1-3-2-5;1-2/h7-8,10-15,22,24-25,27-29,31,33,37,52H,6,9,16-21,23,26,30H2,1-5H3,(H,60,61);1-2H,(H,3,4,5);2H,1H3
• InChIKey: UQSXCKGZWIHWJA-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 199.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.71
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[3-[[1-[[2-[4-[5-formyl-4-[methyl(pentan-2-yl)amino]naphthalen-1-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-formylformamide;methanol?

The IUPAC name of 4-chloro-5-[3-[[1-[[2-[4-[5-formyl-4-[methyl(pentan-2-yl)amino]naphthalen-1-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-formylformamide;methanol (CID 176988078) is 4-chloro-5-[3-[[1-[[2-[4-[5-formyl-4-[methyl(pentan-2-yl)amino]naphthalen-1-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-formylformamide;methanol.

What is the SMILES notation for 4-chloro-5-[3-[[1-[[2-[4-[5-formyl-4-[methyl(pentan-2-yl)amino]naphthalen-1-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-formylformamide;methanol?

The canonical SMILES for 4-chloro-5-[3-[[1-[[2-[4-[5-formyl-4-[methyl(pentan-2-yl)amino]naphthalen-1-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-formylformamide;methanol is CCCC(C)N(C)c1ccc(C2CCN(c3cc4ncc(CSN5CCC(Nc6cccc(-c7sc(C(=O)O)c(OCC=O)c7Cl)c6)CC5(C)C)cn4n3)CC2)c2cccc(C=O)c12.CO.O=CNC=O.

What is the InChIKey of 4-chloro-5-[3-[[1-[[2-[4-[5-formyl-4-[methyl(pentan-2-yl)amino]naphthalen-1-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-formylformamide;methanol?

The InChIKey is UQSXCKGZWIHWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56ClN7O5S2.C2H3NO2.CH4O/c1-6-9-31(2)54(5)40-15-14-38(39-13-8-11-35(29-59)43(39)40)33-16-19-55(20-17-33)42-25-41-51-27-32(28-56(41)53-42)30-63-57-21-18-37(26-49(57,3)4)52-36-12-7-10-34(24-36)46-44(50)45(62-23-22-58)47(64-46)48(60)61;4-1-3-2-5;1-2/h7-8,10-15,22,24-25,27-29,31,33,37,52H,6,9,16-21,23,26,30H2,1-5H3,(H,60,61);1-2H,(H,3,4,5);2H,1H3.

What are the key properties of 4-chloro-5-[3-[[1-[[2-[4-[5-formyl-4-[methyl(pentan-2-yl)amino]naphthalen-1-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-formylformamide;methanol?

4-chloro-5-[3-[[1-[[2-[4-[5-formyl-4-[methyl(pentan-2-yl)amino]naphthalen-1-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-formylformamide;methanol has a molecular weight of 1027.71 g/mol, XLogP of 9.36, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[3-[[1-[[2-[4-[5-formyl-4-[methyl(pentan-2-yl)amino]naphthalen-1-yl]piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-6-yl]methylsulfanyl]-2,2-dimethylpiperidin-4-yl]amino]phenyl]-3-(2-oxoethoxy)thiophene-2-carboxylic acid;N-formylformamide;methanol is sourced from PubChem (CID 176988078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).