tert-butyl 3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate

C38H40N6O5 — CID 118636038

About tert-butyl 3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 118636038) has the molecular formula C38H40N6O5 and a molecular weight of 660.78 g/mol. Its IUPAC name is tert-butyl 3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
• PubChem CID: 118636038
• Molecular Formula: C38H40N6O5
• Molecular Weight: 660.78 g/mol
• Exact Mass: 660.31
• IUPAC Name: tert-butyl 3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
• SMILES: COc1ccc(Cn2nc(NC3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(-c5nc6cccc(C)c6o5)cc4)ccnc32)cc1
• InChI: InChI=1S/C38H40N6O5/c1-24-8-6-10-30-33(24)48-36(41-30)26-13-17-29(18-14-26)47-31-19-20-39-35-32(31)34(42-44(35)22-25-11-15-28(46-5)16-12-25)40-27-9-7-21-43(23-27)37(45)49-38(2,3)4/h6,8,10-20,27H,7,9,21-23H2,1-5H3,(H,40,42)
• InChIKey: ODHRFCXQYAIFAM-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 116.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.78
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate (CID 118636038) is tert-butyl 3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate is COc1ccc(Cn2nc(NC3CCCN(C(=O)OC(C)(C)C)C3)c3c(Oc4ccc(-c5nc6cccc(C)c6o5)cc4)ccnc32)cc1.

What is the InChIKey of tert-butyl 3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?

The InChIKey is ODHRFCXQYAIFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N6O5/c1-24-8-6-10-30-33(24)48-36(41-30)26-13-17-29(18-14-26)47-31-19-20-39-35-32(31)34(42-44(35)22-25-11-15-28(46-5)16-12-25)40-27-9-7-21-43(23-27)37(45)49-38(2,3)4/h6,8,10-20,27H,7,9,21-23H2,1-5H3,(H,40,42).

What are the key properties of tert-butyl 3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate?

tert-butyl 3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 660.78 g/mol, XLogP of 8.21, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[1-[(4-methoxyphenyl)methyl]-4-[4-(7-methyl-1,3-benzoxazol-2-yl)phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118636038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).