tert-butyl (3R)-3-[[4-[4-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate

C36H41N7O5S — CID 118636022

About tert-butyl (3R)-3-[[4-[4-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[4-[4-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 118636022) has the molecular formula C36H41N7O5S and a molecular weight of 683.84 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[4-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[4-[4-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
• PubChem CID: 118636022
• Molecular Formula: C36H41N7O5S
• Molecular Weight: 683.84 g/mol
• Exact Mass: 683.29
• IUPAC Name: tert-butyl (3R)-3-[[4-[4-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
• SMILES: CCc1cnc(NC(=O)c2ccc(Oc3ccnc4c3c(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nn4Cc3ccc(OC)cc3)cc2)s1
• InChI: InChI=1S/C36H41N7O5S/c1-6-28-20-38-34(49-28)40-33(44)24-11-15-27(16-12-24)47-29-17-18-37-32-30(29)31(41-43(32)21-23-9-13-26(46-5)14-10-23)39-25-8-7-19-42(22-25)35(45)48-36(2,3)4/h9-18,20,25H,6-8,19,21-22H2,1-5H3,(H,39,41)(H,38,40,44)/t25-/m1/s1
• InChIKey: ARAPSIBWDQNJFE-RUZDIDTESA-N
• XLogP: 7.36
• TPSA: 132.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.84
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-[4-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[4-[4-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (CID 118636022) is tert-butyl (3R)-3-[[4-[4-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[4-[4-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[4-[4-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate is CCc1cnc(NC(=O)c2ccc(Oc3ccnc4c3c(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nn4Cc3ccc(OC)cc3)cc2)s1.

What is the InChIKey of tert-butyl (3R)-3-[[4-[4-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?

The InChIKey is ARAPSIBWDQNJFE-RUZDIDTESA-N. The full InChI is InChI=1S/C36H41N7O5S/c1-6-28-20-38-34(49-28)40-33(44)24-11-15-27(16-12-24)47-29-17-18-37-32-30(29)31(41-43(32)21-23-9-13-26(46-5)14-10-23)39-25-8-7-19-42(22-25)35(45)48-36(2,3)4/h9-18,20,25H,6-8,19,21-22H2,1-5H3,(H,39,41)(H,38,40,44)/t25-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[4-[4-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[4-[4-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 683.84 g/mol, XLogP of 7.36, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4-[4-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118636022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).