tert-butyl 2-[[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]methyl]pyrrolidine-1-carboxylate

C36H39N5O5 — CID 118623733

About tert-butyl 2-[[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 118623733) has the molecular formula C36H39N5O5 and a molecular weight of 621.74 g/mol. Its IUPAC name is tert-butyl 2-[[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 118623733
• Molecular Formula: C36H39N5O5
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.30
• IUPAC Name: tert-butyl 2-[[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]methyl]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(Cn2nc(NCC3CCCN3C(=O)OC(C)(C)C)c3c(Oc4ccc(Oc5ccccc5)cc4)ccnc32)cc1
• InChI: InChI=1S/C36H39N5O5/c1-36(2,3)46-35(42)40-22-8-9-26(40)23-38-33-32-31(45-30-18-16-29(17-19-30)44-28-10-6-5-7-11-28)20-21-37-34(32)41(39-33)24-25-12-14-27(43-4)15-13-25/h5-7,10-21,26H,8-9,22-24H2,1-4H3,(H,38,39)
• InChIKey: IXXSARLSIUZQSD-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 99.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 118623733) is tert-butyl 2-[[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]methyl]pyrrolidine-1-carboxylate is COc1ccc(Cn2nc(NCC3CCCN3C(=O)OC(C)(C)C)c3c(Oc4ccc(Oc5ccccc5)cc4)ccnc32)cc1.

What is the InChIKey of tert-butyl 2-[[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is IXXSARLSIUZQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O5/c1-36(2,3)46-35(42)40-22-8-9-26(40)23-38-33-32-31(45-30-18-16-29(17-19-30)44-28-10-6-5-7-11-28)20-21-37-34(32)41(39-33)24-25-12-14-27(43-4)15-13-25/h5-7,10-21,26H,8-9,22-24H2,1-4H3,(H,38,39).

What are the key properties of tert-butyl 2-[[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]methyl]pyrrolidine-1-carboxylate?

tert-butyl 2-[[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 621.74 g/mol, XLogP of 7.88, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[[1-[(4-methoxyphenyl)methyl]-4-(4-phenoxyphenoxy)pyrazolo[3,4-b]pyridin-3-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118623733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).