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

C37H41N7O5 — CID 118623479

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

tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 118623479) has the molecular formula C37H41N7O5 and a molecular weight of 663.78 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
• PubChem CID: 118623479
• Molecular Formula: C37H41N7O5
• Molecular Weight: 663.78 g/mol
• Exact Mass: 663.32
• IUPAC Name: tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]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)Nc5cc(C)ccn5)cc4)ccnc32)cc1
• InChI: InChI=1S/C37H41N7O5/c1-24-16-18-38-31(21-24)41-35(45)26-10-14-29(15-11-26)48-30-17-19-39-34-32(30)33(42-44(34)22-25-8-12-28(47-5)13-9-25)40-27-7-6-20-43(23-27)36(46)49-37(2,3)4/h8-19,21,27H,6-7,20,22-23H2,1-5H3,(H,40,42)(H,38,41,45)/t27-/m1/s1
• InChIKey: HGMIKADRUHNJLR-HHHXNRCGSA-N
• XLogP: 7.05
• TPSA: 132.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.78
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (CID 118623479) is tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]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)Nc5cc(C)ccn5)cc4)ccnc32)cc1.

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

The InChIKey is HGMIKADRUHNJLR-HHHXNRCGSA-N. The full InChI is InChI=1S/C37H41N7O5/c1-24-16-18-38-31(21-24)41-35(45)26-10-14-29(15-11-26)48-30-17-19-39-34-32(30)33(42-44(34)22-25-8-12-28(47-5)13-9-25)40-27-7-6-20-43(23-27)36(46)49-37(2,3)4/h8-19,21,27H,6-7,20,22-23H2,1-5H3,(H,40,42)(H,38,41,45)/t27-/m1/s1.

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

tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 663.78 g/mol, XLogP of 7.05, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118623479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).