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

C28H29N9O3 — CID 138520871

IUPAC4-[4-amino-1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2,3-dimethylbenzamide
SMILESCc1c(C(N)=O)ccc(-c2nn(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)c3ncnc(N)c23)c1C
InChIInChI=1S/C28H29N9O3/c1-14-15(2)19(25(30)38)11-10-18(14)23-22-24(29)31-13-32-26(22)37(35-23)17-8-6-16(7-9-17)33-27(39)34-21-12-20(40-36-21)28(3,4)5/h6-13H,1-5H3,(H2,30,38)(H2,29,31,32)(H2,33,34,36,39)
InChIKeyKOBBFCFSAIWPOP-UHFFFAOYSA-N
MW539.60 g/mol
LogP4.71
Rot. Bonds5

About 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

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 (PubChem CID 138520871) has the molecular formula C28H29N9O3 and a molecular weight of 539.60 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]-2,3-dimethylbenzamide.

Molecular Properties

Compound Name4-[4-amino-1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2,3-dimethylbenzamide
PubChem CID138520871
Molecular FormulaC28H29N9O3
Molecular Weight539.60 g/mol
Exact Mass539.24
IUPAC Name4-[4-amino-1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2,3-dimethylbenzamide
SMILESCc1c(C(N)=O)ccc(-c2nn(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)c3ncnc(N)c23)c1C
InChIInChI=1S/C28H29N9O3/c1-14-15(2)19(25(30)38)11-10-18(14)23-22-24(29)31-13-32-26(22)37(35-23)17-8-6-16(7-9-17)33-27(39)34-21-12-20(40-36-21)28(3,4)5/h6-13H,1-5H3,(H2,30,38)(H2,29,31,32)(H2,33,34,36,39)
InChIKeyKOBBFCFSAIWPOP-UHFFFAOYSA-N
XLogP4.71
TPSA179.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.60
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzamide
CID 157354211
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-7-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 155520246
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
1-[4-[4-amino-7-(2-ethoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 155555739
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-methoxypurin-7-yl)phenyl]urea
CID 130424483
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
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[carbamothioyl(1-hydroxyethyl)amino]phenyl]urea
CID 166741294
4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid
CID 59380957
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-phenylurea
CID 2813558
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-chloroimidazo[4,5-b]pyridin-3-yl)phenyl]urea
CID 130424606

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]-2,3-dimethylbenzamide?
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]-2,3-dimethylbenzamide (CID 138520871) is 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.
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]-2,3-dimethylbenzamide?
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]-2,3-dimethylbenzamide is Cc1c(C(N)=O)ccc(-c2nn(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)c3ncnc(N)c23)c1C.
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]-2,3-dimethylbenzamide?
The InChIKey is KOBBFCFSAIWPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O3/c1-14-15(2)19(25(30)38)11-10-18(14)23-22-24(29)31-13-32-26(22)37(35-23)17-8-6-16(7-9-17)33-27(39)34-21-12-20(40-36-21)28(3,4)5/h6-13H,1-5H3,(H2,30,38)(H2,29,31,32)(H2,33,34,36,39).
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]-2,3-dimethylbenzamide?
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 has a molecular weight of 539.60 g/mol, XLogP of 4.71, 5 rotatable bonds, 4 hydrogen bond donors, and 9 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]-2,3-dimethylbenzamide is sourced from PubChem (CID 138520871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).