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

C30H32N10O4 — CID 175115540

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

4-[4-amino-1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-morpholin-2-ylbenzamide (PubChem CID 175115540) has the molecular formula C30H32N10O4 and a molecular weight of 596.65 g/mol. Its IUPAC name is 4-[4-amino-1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-morpholin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-morpholin-2-ylbenzamide
• PubChem CID: 175115540
• Molecular Formula: C30H32N10O4
• Molecular Weight: 596.65 g/mol
• Exact Mass: 596.26
• IUPAC Name: 4-[4-amino-1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-morpholin-2-ylbenzamide
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3nc(-c4ccc(C(=O)NC5CNCCO5)cc4)c4c(N)ncnc43)cc2)no1
• InChI: InChI=1S/C30H32N10O4/c1-30(2,3)21-14-22(39-44-21)36-29(42)35-19-8-10-20(11-9-19)40-27-24(26(31)33-16-34-27)25(38-40)17-4-6-18(7-5-17)28(41)37-23-15-32-12-13-43-23/h4-11,14,16,23,32H,12-13,15H2,1-3H3,(H,37,41)(H2,31,33,34)(H2,35,36,39,42)
• InChIKey: SQHCLSXMBVIMET-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 187.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.65
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-[4-amino-1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-morpholin-2-ylbenzamide (CID 175115540) is 4-[4-amino-1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-morpholin-2-ylbenzamide.

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

The canonical SMILES for 4-[4-amino-1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-morpholin-2-ylbenzamide is CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3nc(-c4ccc(C(=O)NC5CNCCO5)cc4)c4c(N)ncnc43)cc2)no1.

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

The InChIKey is SQHCLSXMBVIMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N10O4/c1-30(2,3)21-14-22(39-44-21)36-29(42)35-19-8-10-20(11-9-19)40-27-24(26(31)33-16-34-27)25(38-40)17-4-6-18(7-5-17)28(41)37-23-15-32-12-13-43-23/h4-11,14,16,23,32H,12-13,15H2,1-3H3,(H,37,41)(H2,31,33,34)(H2,35,36,39,42).

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

4-[4-amino-1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-morpholin-2-ylbenzamide has a molecular weight of 596.65 g/mol, XLogP of 3.67, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-morpholin-2-ylbenzamide is sourced from PubChem (CID 175115540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).