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

C27H26N8O3 — CID 157354211

IUPAC4-[4-amino-1-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide
SMILESCC(C)(C)c1cc(CC(=O)Nc2ccc(-n3nc(-c4ccc(C(N)=O)cc4)c4c(N)ncnc43)cc2)no1
InChIInChI=1S/C27H26N8O3/c1-27(2,3)20-12-18(34-38-20)13-21(36)32-17-8-10-19(11-9-17)35-26-22(24(28)30-14-31-26)23(33-35)15-4-6-16(7-5-15)25(29)37/h4-12,14H,13H2,1-3H3,(H2,29,37)(H,32,36)(H2,28,30,31)
InChIKeyYBFPDGLQEZAUHB-UHFFFAOYSA-N
MW510.56 g/mol
LogP3.63
Rot. Bonds6

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]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]benzamide (PubChem CID 157354211) has the molecular formula C27H26N8O3 and a molecular weight of 510.56 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]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]benzamide
PubChem CID157354211
Molecular FormulaC27H26N8O3
Molecular Weight510.56 g/mol
Exact Mass510.21
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]benzamide
SMILESCC(C)(C)c1cc(CC(=O)Nc2ccc(-n3nc(-c4ccc(C(N)=O)cc4)c4c(N)ncnc43)cc2)no1
InChIInChI=1S/C27H26N8O3/c1-27(2,3)20-12-18(34-38-20)13-21(36)32-17-8-10-19(11-9-17)35-26-22(24(28)30-14-31-26)23(33-35)15-4-6-16(7-5-15)25(29)37/h4-12,14H,13H2,1-3H3,(H2,29,37)(H,32,36)(H2,28,30,31)
InChIKeyYBFPDGLQEZAUHB-UHFFFAOYSA-N
XLogP3.63
TPSA167.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[4-amino-3-[4-(cyclopropylsulfonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide
CID 157314908
N-[4-[4-amino-3-(4-cyclohexylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;N-[4-[4-amino-3-[4-[1-(2-hydroxyethyl)piperidin-4-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-(1-methylpiperidin-4-yl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide
CID 157072507
N-[4-[4-amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;1-(4-aminophenyl)-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-(5-tert-butyl-1,2-oxazol-3-yl)imidazole-1-carboxamide;chloroform;methane
CID 158295330
N-[4-[4-amino-3-[3-(2-morpholin-4-ylethoxy)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-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;1-[3-[4-amino-3-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 157121890
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
4-[4-amino-1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2,3-dimethylbenzamide
CID 138520871
N-[4-[2-(4-aminophenyl)ethyl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide
CID 59420452
1-[4-(4-amino-7-propylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 155515679
1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[3-tert-butyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]urea
CID 139571202
1-[4-(4-amino-7-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 155520246
4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(4-methylphenyl)benzamide
CID 59420454
acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-phenylacetamide
CID 86586251

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]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]benzamide (CID 157354211) 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]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]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]benzamide is CC(C)(C)c1cc(CC(=O)Nc2ccc(-n3nc(-c4ccc(C(N)=O)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]benzamide?
The InChIKey is YBFPDGLQEZAUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O3/c1-27(2,3)20-12-18(34-38-20)13-21(36)32-17-8-10-19(11-9-17)35-26-22(24(28)30-14-31-26)23(33-35)15-4-6-16(7-5-15)25(29)37/h4-12,14H,13H2,1-3H3,(H2,29,37)(H,32,36)(H2,28,30,31).
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]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]benzamide has a molecular weight of 510.56 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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]benzamide is sourced from PubChem (CID 157354211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).