4-[4-amino-1-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(oxan-4-yl)benzamide

C32H34N8O4 — CID 157128249

IUPAC4-[4-amino-1-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(oxan-4-yl)benzamide
SMILESCC(C)(C)c1cc(CC(=O)Nc2ccc(-n3nc(-c4ccc(C(=O)NC5CCOCC5)cc4)c4c(N)ncnc43)cc2)no1
InChIInChI=1S/C32H34N8O4/c1-32(2,3)25-16-23(39-44-25)17-26(41)36-21-8-10-24(11-9-21)40-30-27(29(33)34-18-35-30)28(38-40)19-4-6-20(7-5-19)31(42)37-22-12-14-43-15-13-22/h4-11,16,18,22H,12-15,17H2,1-3H3,(H,36,41)(H,37,42)(H2,33,34,35)
InChIKeyPMSXQYSZLUBRNK-UHFFFAOYSA-N
MW594.68 g/mol
LogP4.44
Rot. Bonds7

About 4-[4-amino-1-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(oxan-4-yl)benzamide

4-[4-amino-1-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(oxan-4-yl)benzamide (PubChem CID 157128249) has the molecular formula C32H34N8O4 and a molecular weight of 594.68 g/mol. Its IUPAC name is 4-[4-amino-1-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound Name4-[4-amino-1-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(oxan-4-yl)benzamide
PubChem CID157128249
Molecular FormulaC32H34N8O4
Molecular Weight594.68 g/mol
Exact Mass594.27
IUPAC Name4-[4-amino-1-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(oxan-4-yl)benzamide
SMILESCC(C)(C)c1cc(CC(=O)Nc2ccc(-n3nc(-c4ccc(C(=O)NC5CCOCC5)cc4)c4c(N)ncnc43)cc2)no1
InChIInChI=1S/C32H34N8O4/c1-32(2,3)25-16-23(39-44-25)17-26(41)36-21-8-10-24(11-9-21)40-30-27(29(33)34-18-35-30)28(38-40)19-4-6-20(7-5-19)31(42)37-22-12-14-43-15-13-22/h4-11,16,18,22H,12-15,17H2,1-3H3,(H,36,41)(H,37,42)(H2,33,34,35)
InChIKeyPMSXQYSZLUBRNK-UHFFFAOYSA-N
XLogP4.44
TPSA163.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.68
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[4-amino-1-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(oxan-4-yl)benzamide with MolForge

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Related Compounds

1-[4-[4-Amino-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 132204343
1-[4-[4-Amino-3-[4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 132204386
1-[4-[4-Amino-3-[4-(1-ethylpiperidin-4-yl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 137652762
US10294229, Example 415
CID 124160466
US10294229, Example 410
CID 135185339
US10294229, Example 411
CID 135195595
2-[4-[4-amino-1-(3-methoxypropyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide
CID 172466451
N-(5-(tert-butyl)isoxazol-3-yl)-2-(2-fluoro-4-(3-formyl-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl)acetamide
CID 117927048
N-(5-(tert-butyl)isoxazol-3-yl)-2-(2-fluoro-4-(3-((methylamino)methyl)-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl)acetamide
CID 117927357
2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]acetamide
CID 156216205
2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propanamide;2-[4-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-methyl-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propanamide
CID 167582787
2-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide
CID 167675666

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(oxan-4-yl)benzamide?
The IUPAC name of 4-[4-amino-1-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(oxan-4-yl)benzamide (CID 157128249) is 4-[4-amino-1-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(oxan-4-yl)benzamide.
What is the SMILES notation for 4-[4-amino-1-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(oxan-4-yl)benzamide?
The canonical SMILES for 4-[4-amino-1-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(oxan-4-yl)benzamide is CC(C)(C)c1cc(CC(=O)Nc2ccc(-n3nc(-c4ccc(C(=O)NC5CCOCC5)cc4)c4c(N)ncnc43)cc2)no1.
What is the InChIKey of 4-[4-amino-1-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(oxan-4-yl)benzamide?
The InChIKey is PMSXQYSZLUBRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O4/c1-32(2,3)25-16-23(39-44-25)17-26(41)36-21-8-10-24(11-9-21)40-30-27(29(33)34-18-35-30)28(38-40)19-4-6-20(7-5-19)31(42)37-22-12-14-43-15-13-22/h4-11,16,18,22H,12-15,17H2,1-3H3,(H,36,41)(H,37,42)(H2,33,34,35).
What are the key properties of 4-[4-amino-1-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(oxan-4-yl)benzamide?
4-[4-amino-1-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(oxan-4-yl)benzamide has a molecular weight of 594.68 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 157128249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).