N-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)acetamide

C32H36N8O3S — CID 146928432

About N-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)acetamide

N-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)acetamide (PubChem CID 146928432) has the molecular formula C32H36N8O3S and a molecular weight of 612.76 g/mol. Its IUPAC name is N-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)acetamide
• PubChem CID: 146928432
• Molecular Formula: C32H36N8O3S
• Molecular Weight: 612.76 g/mol
• Exact Mass: 612.26
• IUPAC Name: N-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)acetamide
• SMILES: CC(C)(C)c1csc(CC(=O)Nc2ccc(-n3nc(-c4ccc(OCCN5CCOCC5)cc4)c4c(N)ncnc43)cc2)n1
• InChI: InChI=1S/C32H36N8O3S/c1-32(2,3)25-19-44-27(37-25)18-26(41)36-22-6-8-23(9-7-22)40-31-28(30(33)34-20-35-31)29(38-40)21-4-10-24(11-5-21)43-17-14-39-12-15-42-16-13-39/h4-11,19-20H,12-18H2,1-3H3,(H,36,41)(H2,33,34,35)
• InChIKey: AENFHQKQLZUTNE-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 133.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.76
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)acetamide (CID 146928432) is N-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)acetamide.

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

The canonical SMILES for N-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)acetamide is CC(C)(C)c1csc(CC(=O)Nc2ccc(-n3nc(-c4ccc(OCCN5CCOCC5)cc4)c4c(N)ncnc43)cc2)n1.

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

The InChIKey is AENFHQKQLZUTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O3S/c1-32(2,3)25-19-44-27(37-25)18-26(41)36-22-6-8-23(9-7-22)40-31-28(30(33)34-20-35-31)29(38-40)21-4-10-24(11-5-21)43-17-14-39-12-15-42-16-13-39/h4-11,19-20H,12-18H2,1-3H3,(H,36,41)(H2,33,34,35).

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

N-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 612.76 g/mol, XLogP of 4.71, 9 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-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 146928432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).