8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[2-[4-oxo-4-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]butoxy]ethoxy]octan-3-one

C41H50N14O5 — CID 159724308

About 8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[2-[4-oxo-4-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]butoxy]ethoxy]octan-3-one

8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[2-[4-oxo-4-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]butoxy]ethoxy]octan-3-one (PubChem CID 159724308) has the molecular formula C41H50N14O5 and a molecular weight of 818.94 g/mol. Its IUPAC name is 8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[2-[4-oxo-4-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]butoxy]ethoxy]octan-3-one.

Molecular Properties

• Compound Name: 8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[2-[4-oxo-4-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]butoxy]ethoxy]octan-3-one
• PubChem CID: 159724308
• Molecular Formula: C41H50N14O5
• Molecular Weight: 818.94 g/mol
• Exact Mass: 818.41
• IUPAC Name: 8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[2-[4-oxo-4-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]butoxy]ethoxy]octan-3-one
• SMILES: Nc1nc2cc(-c3nn(CCCCCC(=O)CCOCCOCCCC(=O)c4cnc(N5CCN(c6ncc7c(n6)CCNC7)CC5)nc4)c4ncnc(N)c34)ccc2o1
• InChI: InChI=1S/C41H50N14O5/c42-37-35-36(27-7-8-34-32(21-27)50-39(43)60-34)52-55(38(35)49-26-48-37)12-3-1-2-5-30(56)10-18-59-20-19-58-17-4-6-33(57)29-24-45-40(46-25-29)53-13-15-54(16-14-53)41-47-23-28-22-44-11-9-31(28)51-41/h7-8,21,23-26,44H,1-6,9-20,22H2,(H2,43,50)(H2,42,48,49)
• InChIKey: NAKZPDASQVWMRD-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 244.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.94
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[2-[4-oxo-4-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]butoxy]ethoxy]octan-3-one?

The IUPAC name of 8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[2-[4-oxo-4-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]butoxy]ethoxy]octan-3-one (CID 159724308) is 8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[2-[4-oxo-4-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]butoxy]ethoxy]octan-3-one.

What is the SMILES notation for 8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[2-[4-oxo-4-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]butoxy]ethoxy]octan-3-one?

The canonical SMILES for 8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[2-[4-oxo-4-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]butoxy]ethoxy]octan-3-one is Nc1nc2cc(-c3nn(CCCCCC(=O)CCOCCOCCCC(=O)c4cnc(N5CCN(c6ncc7c(n6)CCNC7)CC5)nc4)c4ncnc(N)c34)ccc2o1.

What is the InChIKey of 8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[2-[4-oxo-4-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]butoxy]ethoxy]octan-3-one?

The InChIKey is NAKZPDASQVWMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N14O5/c42-37-35-36(27-7-8-34-32(21-27)50-39(43)60-34)52-55(38(35)49-26-48-37)12-3-1-2-5-30(56)10-18-59-20-19-58-17-4-6-33(57)29-24-45-40(46-25-29)53-13-15-54(16-14-53)41-47-23-28-22-44-11-9-31(28)51-41/h7-8,21,23-26,44H,1-6,9-20,22H2,(H2,43,50)(H2,42,48,49).

What are the key properties of 8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[2-[4-oxo-4-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]butoxy]ethoxy]octan-3-one?

8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[2-[4-oxo-4-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]butoxy]ethoxy]octan-3-one has a molecular weight of 818.94 g/mol, XLogP of 3.57, 20 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[2-[4-oxo-4-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]butoxy]ethoxy]octan-3-one is sourced from PubChem (CID 159724308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).