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

C32H38N10O2 — CID 149010992

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

N-[4-[4-amino-3-[4-[4-(2-aminoethyl)piperazin-1-yl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide (PubChem CID 149010992) has the molecular formula C32H38N10O2 and a molecular weight of 594.72 g/mol. Its IUPAC name is N-[4-[4-amino-3-[4-[4-(2-aminoethyl)piperazin-1-yl]phenyl]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-[4-[4-(2-aminoethyl)piperazin-1-yl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide
• PubChem CID: 149010992
• Molecular Formula: C32H38N10O2
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.32
• IUPAC Name: N-[4-[4-amino-3-[4-[4-(2-aminoethyl)piperazin-1-yl]phenyl]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(N5CCN(CCN)CC5)cc4)c4c(N)ncnc43)cc2)no1
• InChI: InChI=1S/C32H38N10O2/c1-32(2,3)26-18-23(39-44-26)19-27(43)37-22-6-10-25(11-7-22)42-31-28(30(34)35-20-36-31)29(38-42)21-4-8-24(9-5-21)41-16-14-40(13-12-33)15-17-41/h4-11,18,20H,12-17,19,33H2,1-3H3,(H,37,43)(H2,34,35,36)
• InChIKey: QBNJVKXYFJLLTO-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 157.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-3-[4-[4-(2-aminoethyl)piperazin-1-yl]phenyl]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-[4-[4-(2-aminoethyl)piperazin-1-yl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide (CID 149010992) is N-[4-[4-amino-3-[4-[4-(2-aminoethyl)piperazin-1-yl]phenyl]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-[4-[4-(2-aminoethyl)piperazin-1-yl]phenyl]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-[4-[4-(2-aminoethyl)piperazin-1-yl]phenyl]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(N5CCN(CCN)CC5)cc4)c4c(N)ncnc43)cc2)no1.

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

The InChIKey is QBNJVKXYFJLLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N10O2/c1-32(2,3)26-18-23(39-44-26)19-27(43)37-22-6-10-25(11-7-22)42-31-28(30(34)35-20-36-31)29(38-42)21-4-8-24(9-5-21)41-16-14-40(13-12-33)15-17-41/h4-11,18,20H,12-17,19,33H2,1-3H3,(H,37,43)(H2,34,35,36).

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

N-[4-[4-amino-3-[4-[4-(2-aminoethyl)piperazin-1-yl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 594.72 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-3-[4-[4-(2-aminoethyl)piperazin-1-yl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 149010992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).