N-[4-[4-amino-1-[1-(3-methoxypropyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine

C29H34N8O2 — CID 22346850

About N-[4-[4-amino-1-[1-(3-methoxypropyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine

N-[4-[4-amino-1-[1-(3-methoxypropyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine (PubChem CID 22346850) has the molecular formula C29H34N8O2 and a molecular weight of 526.65 g/mol. Its IUPAC name is N-[4-[4-amino-1-[1-(3-methoxypropyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-[1-(3-methoxypropyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine
• PubChem CID: 22346850
• Molecular Formula: C29H34N8O2
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.28
• IUPAC Name: N-[4-[4-amino-1-[1-(3-methoxypropyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine
• SMILES: COCCCN1CCCC(n2nc(-c3ccc(Nc4nc5cc(C)cc(C)c5o4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C29H34N8O2/c1-18-14-19(2)26-23(15-18)34-29(39-26)33-21-9-7-20(8-10-21)25-24-27(30)31-17-32-28(24)37(35-25)22-6-4-11-36(16-22)12-5-13-38-3/h7-10,14-15,17,22H,4-6,11-13,16H2,1-3H3,(H,33,34)(H2,30,31,32)
• InChIKey: DIPCAYNZZVQVHH-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 120.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[1-(3-methoxypropyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?

The IUPAC name of N-[4-[4-amino-1-[1-(3-methoxypropyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine (CID 22346850) is N-[4-[4-amino-1-[1-(3-methoxypropyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine.

What is the SMILES notation for N-[4-[4-amino-1-[1-(3-methoxypropyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?

The canonical SMILES for N-[4-[4-amino-1-[1-(3-methoxypropyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine is COCCCN1CCCC(n2nc(-c3ccc(Nc4nc5cc(C)cc(C)c5o4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of N-[4-[4-amino-1-[1-(3-methoxypropyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?

The InChIKey is DIPCAYNZZVQVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O2/c1-18-14-19(2)26-23(15-18)34-29(39-26)33-21-9-7-20(8-10-21)25-24-27(30)31-17-32-28(24)37(35-25)22-6-4-11-36(16-22)12-5-13-38-3/h7-10,14-15,17,22H,4-6,11-13,16H2,1-3H3,(H,33,34)(H2,30,31,32).

What are the key properties of N-[4-[4-amino-1-[1-(3-methoxypropyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?

N-[4-[4-amino-1-[1-(3-methoxypropyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine has a molecular weight of 526.65 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-[1-(3-methoxypropyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 22346850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).