tert-butyl 3-[4-amino-3-[4-[(6-methoxypyridine-3-carbonyl)amino]-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C30H34N8O5 — CID 175585111

About tert-butyl 3-[4-amino-3-[4-[(6-methoxypyridine-3-carbonyl)amino]-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

tert-butyl 3-[4-amino-3-[4-[(6-methoxypyridine-3-carbonyl)amino]-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 175585111) has the molecular formula C30H34N8O5 and a molecular weight of 586.65 g/mol. Its IUPAC name is tert-butyl 3-[4-amino-3-[4-[(6-methoxypyridine-3-carbonyl)amino]-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-amino-3-[4-[(6-methoxypyridine-3-carbonyl)amino]-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 175585111
• Molecular Formula: C30H34N8O5
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.27
• IUPAC Name: tert-butyl 3-[4-amino-3-[4-[(6-methoxypyridine-3-carbonyl)amino]-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• SMILES: COc1ccc(C(=O)Nc2ccc(-c3nn(C4CCCN(C(=O)OC(C)(C)C)C4)c4ncnc(N)c34)c3c2CCO3)cn1
• InChI: InChI=1S/C30H34N8O5/c1-30(2,3)43-29(40)37-12-5-6-18(15-37)38-27-23(26(31)33-16-34-27)24(36-38)20-8-9-21(19-11-13-42-25(19)20)35-28(39)17-7-10-22(41-4)32-14-17/h7-10,14,16,18H,5-6,11-13,15H2,1-4H3,(H,35,39)(H2,31,33,34)
• InChIKey: QUXLQLINZMUDSS-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 159.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-amino-3-[4-[(6-methoxypyridine-3-carbonyl)amino]-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-amino-3-[4-[(6-methoxypyridine-3-carbonyl)amino]-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 175585111) is tert-butyl 3-[4-amino-3-[4-[(6-methoxypyridine-3-carbonyl)amino]-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-amino-3-[4-[(6-methoxypyridine-3-carbonyl)amino]-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-amino-3-[4-[(6-methoxypyridine-3-carbonyl)amino]-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is COc1ccc(C(=O)Nc2ccc(-c3nn(C4CCCN(C(=O)OC(C)(C)C)C4)c4ncnc(N)c34)c3c2CCO3)cn1.

What is the InChIKey of tert-butyl 3-[4-amino-3-[4-[(6-methoxypyridine-3-carbonyl)amino]-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The InChIKey is QUXLQLINZMUDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O5/c1-30(2,3)43-29(40)37-12-5-6-18(15-37)38-27-23(26(31)33-16-34-27)24(36-38)20-8-9-21(19-11-13-42-25(19)20)35-28(39)17-7-10-22(41-4)32-14-17/h7-10,14,16,18H,5-6,11-13,15H2,1-4H3,(H,35,39)(H2,31,33,34).

What are the key properties of tert-butyl 3-[4-amino-3-[4-[(6-methoxypyridine-3-carbonyl)amino]-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

tert-butyl 3-[4-amino-3-[4-[(6-methoxypyridine-3-carbonyl)amino]-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 586.65 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-amino-3-[4-[(6-methoxypyridine-3-carbonyl)amino]-2,3-dihydro-1-benzofuran-7-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175585111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).