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

C35H36N8O5S — CID 154402694

About tert-butyl (3R)-3-[[4-[4-[(5-cyano-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-cyano-1,3-thiazol-2-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 154402694) has the molecular formula C35H36N8O5S and a molecular weight of 680.79 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[4-[(5-cyano-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-cyano-1,3-thiazol-2-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
• PubChem CID: 154402694
• Molecular Formula: C35H36N8O5S
• Molecular Weight: 680.79 g/mol
• Exact Mass: 680.25
• IUPAC Name: tert-butyl (3R)-3-[[4-[4-[(5-cyano-1,3-thiazol-2-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
• SMILES: COc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5ncc(C#N)s5)cc4)ccnc32)cc1
• InChI: InChI=1S/C35H36N8O5S/c1-35(2,3)48-34(45)42-17-5-6-24(21-42)39-30-29-28(15-16-37-31(29)43(41-30)20-22-7-11-25(46-4)12-8-22)47-26-13-9-23(10-14-26)32(44)40-33-38-19-27(18-36)49-33/h7-16,19,24H,5-6,17,20-21H2,1-4H3,(H,39,41)(H,38,40,44)/t24-/m1/s1
• InChIKey: XAVNLTHTJCYCBH-XMMPIXPASA-N
• XLogP: 6.67
• TPSA: 156.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.79
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[4-[4-[(5-cyano-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-cyano-1,3-thiazol-2-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (CID 154402694) is tert-butyl (3R)-3-[[4-[4-[(5-cyano-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-cyano-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-cyano-1,3-thiazol-2-yl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate is COc1ccc(Cn2nc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(C(=O)Nc5ncc(C#N)s5)cc4)ccnc32)cc1.

What is the InChIKey of tert-butyl (3R)-3-[[4-[4-[(5-cyano-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 XAVNLTHTJCYCBH-XMMPIXPASA-N. The full InChI is InChI=1S/C35H36N8O5S/c1-35(2,3)48-34(45)42-17-5-6-24(21-42)39-30-29-28(15-16-37-31(29)43(41-30)20-22-7-11-25(46-4)12-8-22)47-26-13-9-23(10-14-26)32(44)40-33-38-19-27(18-36)49-33/h7-16,19,24H,5-6,17,20-21H2,1-4H3,(H,39,41)(H,38,40,44)/t24-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[4-[4-[(5-cyano-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-cyano-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 680.79 g/mol, XLogP of 6.67, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4-[4-[(5-cyano-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 154402694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).