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-morpholin-4-ylbenzamide

C31H33N9O4 — CID 157128248

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-morpholin-4-ylbenzamide
SMILESCC(C)(C)c1cc(CC(=O)Nc2ccc(-n3nc(-c4ccc(C(=O)NN5CCOCC5)cc4)c4c(N)ncnc43)cc2)no1
InChIInChI=1S/C31H33N9O4/c1-31(2,3)24-16-22(38-44-24)17-25(41)35-21-8-10-23(11-9-21)40-29-26(28(32)33-18-34-29)27(36-40)19-4-6-20(7-5-19)30(42)37-39-12-14-43-15-13-39/h4-11,16,18H,12-15,17H2,1-3H3,(H,35,41)(H,37,42)(H2,32,33,34)
InChIKeyARNPOEOFXWSQCS-UHFFFAOYSA-N
MW595.66 g/mol
LogP3.51
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-morpholin-4-ylbenzamide

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-morpholin-4-ylbenzamide (PubChem CID 157128248) has the molecular formula C31H33N9O4 and a molecular weight of 595.66 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-morpholin-4-ylbenzamide.

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-morpholin-4-ylbenzamide
PubChem CID157128248
Molecular FormulaC31H33N9O4
Molecular Weight595.66 g/mol
Exact Mass595.27
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-morpholin-4-ylbenzamide
SMILESCC(C)(C)c1cc(CC(=O)Nc2ccc(-n3nc(-c4ccc(C(=O)NN5CCOCC5)cc4)c4c(N)ncnc43)cc2)no1
InChIInChI=1S/C31H33N9O4/c1-31(2,3)24-16-22(38-44-24)17-25(41)35-21-8-10-23(11-9-21)40-29-26(28(32)33-18-34-29)27(36-40)19-4-6-20(7-5-19)30(42)37-39-12-14-43-15-13-39/h4-11,16,18H,12-15,17H2,1-3H3,(H,35,41)(H,37,42)(H2,32,33,34)
InChIKeyARNPOEOFXWSQCS-UHFFFAOYSA-N
XLogP3.51
TPSA166.32 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.66
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-morpholin-4-ylbenzamide 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-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 132204389
2-(benzo[d]isoxazol-3-yl)-N-(4-((2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl)amino)phenyl)acetamide
CID 45502443
1-ethyl-N'-[2-(5-methyl-1,2-oxazol-3-yl)acetyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbohydrazide
CID 67528939
1-[4-[4-Amino-3-[4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 132204241
1-[4-[4-Amino-3-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 132204267
4-[4-amino-1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 132204274
1-[4-[4-Amino-3-[4-(morpholin-4-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 132204342
1-[4-[4-Amino-3-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 132204346
4-[4-amino-1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(oxan-4-yl)benzamide
CID 132204348
N-[4-[4-amino-3-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-5-tert-butyl-1,2-oxazol-3-amine
CID 132204390

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-morpholin-4-ylbenzamide?
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-morpholin-4-ylbenzamide (CID 157128248) 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-morpholin-4-ylbenzamide.
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-morpholin-4-ylbenzamide?
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-morpholin-4-ylbenzamide is CC(C)(C)c1cc(CC(=O)Nc2ccc(-n3nc(-c4ccc(C(=O)NN5CCOCC5)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-morpholin-4-ylbenzamide?
The InChIKey is ARNPOEOFXWSQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N9O4/c1-31(2,3)24-16-22(38-44-24)17-25(41)35-21-8-10-23(11-9-21)40-29-26(28(32)33-18-34-29)27(36-40)19-4-6-20(7-5-19)30(42)37-39-12-14-43-15-13-39/h4-11,16,18H,12-15,17H2,1-3H3,(H,35,41)(H,37,42)(H2,32,33,34).
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-morpholin-4-ylbenzamide?
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-morpholin-4-ylbenzamide has a molecular weight of 595.66 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 11 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-morpholin-4-ylbenzamide is sourced from PubChem (CID 157128248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).