1-[4-[6-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-[2-(2-methoxyethoxy)ethoxy]propan-1-one

C28H33N11O5 — CID 153276529

About 1-[4-[6-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-[2-(2-methoxyethoxy)ethoxy]propan-1-one

1-[4-[6-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-[2-(2-methoxyethoxy)ethoxy]propan-1-one (PubChem CID 153276529) has the molecular formula C28H33N11O5 and a molecular weight of 603.64 g/mol. Its IUPAC name is 1-[4-[6-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-[2-(2-methoxyethoxy)ethoxy]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-[2-(2-methoxyethoxy)ethoxy]propan-1-one
• PubChem CID: 153276529
• Molecular Formula: C28H33N11O5
• Molecular Weight: 603.64 g/mol
• Exact Mass: 603.27
• IUPAC Name: 1-[4-[6-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-[2-(2-methoxyethoxy)ethoxy]propan-1-one
• SMILES: COCCOCCOCCC(=O)N1CCN(c2cc(-n3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ncn2)CC1
• InChI: InChI=1S/C28H33N11O5/c1-41-10-11-43-13-12-42-9-4-23(40)38-7-5-37(6-8-38)21-15-22(32-16-31-21)39-27-24(26(29)33-17-34-27)25(36-39)18-2-3-20-19(14-18)35-28(30)44-20/h2-3,14-17H,4-13H2,1H3,(H2,30,35)(H2,29,33,34)
• InChIKey: LJAQQYWGGQXKFM-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 198.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.64
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-[2-(2-methoxyethoxy)ethoxy]propan-1-one?

The IUPAC name of 1-[4-[6-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-[2-(2-methoxyethoxy)ethoxy]propan-1-one (CID 153276529) is 1-[4-[6-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-[2-(2-methoxyethoxy)ethoxy]propan-1-one.

What is the SMILES notation for 1-[4-[6-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-[2-(2-methoxyethoxy)ethoxy]propan-1-one?

The canonical SMILES for 1-[4-[6-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-[2-(2-methoxyethoxy)ethoxy]propan-1-one is COCCOCCOCCC(=O)N1CCN(c2cc(-n3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)ncn2)CC1.

What is the InChIKey of 1-[4-[6-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-[2-(2-methoxyethoxy)ethoxy]propan-1-one?

The InChIKey is LJAQQYWGGQXKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N11O5/c1-41-10-11-43-13-12-42-9-4-23(40)38-7-5-37(6-8-38)21-15-22(32-16-31-21)39-27-24(26(29)33-17-34-27)25(36-39)18-2-3-20-19(14-18)35-28(30)44-20/h2-3,14-17H,4-13H2,1H3,(H2,30,35)(H2,29,33,34).

What are the key properties of 1-[4-[6-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-[2-(2-methoxyethoxy)ethoxy]propan-1-one?

1-[4-[6-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-[2-(2-methoxyethoxy)ethoxy]propan-1-one has a molecular weight of 603.64 g/mol, XLogP of 1.30, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-[2-(2-methoxyethoxy)ethoxy]propan-1-one is sourced from PubChem (CID 153276529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).