N-[4-[4-amino-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide

C29H31N9O3 — CID 147910002

About N-[4-[4-amino-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide

N-[4-[4-amino-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide (PubChem CID 147910002) has the molecular formula C29H31N9O3 and a molecular weight of 553.63 g/mol. Its IUPAC name is N-[4-[4-amino-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide
• PubChem CID: 147910002
• Molecular Formula: C29H31N9O3
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.25
• IUPAC Name: N-[4-[4-amino-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide
• SMILES: CC(C)(C)c1cc(CC(=O)Nc2ccc(-n3nc(-c4ccc(N5CCOCC5)nc4)c4c(N)ncnc43)cc2)no1
• InChI: InChI=1S/C29H31N9O3/c1-29(2,3)22-14-20(36-41-22)15-24(39)34-19-5-7-21(8-6-19)38-28-25(27(30)32-17-33-28)26(35-38)18-4-9-23(31-16-18)37-10-12-40-13-11-37/h4-9,14,16-17H,10-13,15H2,1-3H3,(H,34,39)(H2,30,32,33)
• InChIKey: IFXSQBUOYUQNDB-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 150.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide?

The IUPAC name of N-[4-[4-amino-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide (CID 147910002) is N-[4-[4-amino-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide.

What is the SMILES notation for N-[4-[4-amino-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide?

The canonical SMILES for N-[4-[4-amino-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide is CC(C)(C)c1cc(CC(=O)Nc2ccc(-n3nc(-c4ccc(N5CCOCC5)nc4)c4c(N)ncnc43)cc2)no1.

What is the InChIKey of N-[4-[4-amino-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide?

The InChIKey is IFXSQBUOYUQNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N9O3/c1-29(2,3)22-14-20(36-41-22)15-24(39)34-19-5-7-21(8-6-19)38-28-25(27(30)32-17-33-28)26(35-38)18-4-9-23(31-16-18)37-10-12-40-13-11-37/h4-9,14,16-17H,10-13,15H2,1-3H3,(H,34,39)(H2,30,32,33).

What are the key properties of N-[4-[4-amino-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide?

N-[4-[4-amino-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 553.63 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-3-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 147910002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).