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

C29H30N8O4S — CID 157314908

IUPACN-[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
SMILESCC(C)(C)c1cc(CC(=O)Nc2ccc(-n3nc(-c4ccc(NS(=O)(=O)C5CC5)cc4)c4c(N)ncnc43)cc2)no1
InChIInChI=1S/C29H30N8O4S/c1-29(2,3)23-14-20(35-41-23)15-24(38)33-18-8-10-21(11-9-18)37-28-25(27(30)31-16-32-28)26(34-37)17-4-6-19(7-5-17)36-42(39,40)22-12-13-22/h4-11,14,16,22,36H,12-13,15H2,1-3H3,(H,33,38)(H2,30,31,32)
InChIKeyBDMAUQOFNCXCGD-UHFFFAOYSA-N
MW586.68 g/mol
LogP4.44
Rot. Bonds8

About 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

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 (PubChem CID 157314908) has the molecular formula C29H30N8O4S and a molecular weight of 586.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID157314908
Molecular FormulaC29H30N8O4S
Molecular Weight586.68 g/mol
Exact Mass586.21
IUPAC NameN-[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
SMILESCC(C)(C)c1cc(CC(=O)Nc2ccc(-n3nc(-c4ccc(NS(=O)(=O)C5CC5)cc4)c4c(N)ncnc43)cc2)no1
InChIInChI=1S/C29H30N8O4S/c1-29(2,3)23-14-20(35-41-23)15-24(38)33-18-8-10-21(11-9-18)37-28-25(27(30)31-16-32-28)26(34-37)17-4-6-19(7-5-17)36-42(39,40)22-12-13-22/h4-11,14,16,22,36H,12-13,15H2,1-3H3,(H,33,38)(H2,30,31,32)
InChIKeyBDMAUQOFNCXCGD-UHFFFAOYSA-N
XLogP4.44
TPSA170.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.68
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
N-[4-(4-tert-butylphenyl)phenyl]-2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]acetamide
CID 138673723
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
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
2-[4-(6-amino-5-methyl-3-pyridinyl)phenyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)acetamide;methanesulfonic acid
CID 162340095

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(CC(=O)Nc2ccc(-n3nc(-c4ccc(NS(=O)(=O)C5CC5)cc4)c4c(N)ncnc43)cc2)no1.
What is the InChIKey of 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?
The InChIKey is BDMAUQOFNCXCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O4S/c1-29(2,3)23-14-20(35-41-23)15-24(38)33-18-8-10-21(11-9-18)37-28-25(27(30)31-16-32-28)26(34-37)17-4-6-19(7-5-17)36-42(39,40)22-12-13-22/h4-11,14,16,22,36H,12-13,15H2,1-3H3,(H,33,38)(H2,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 586.68 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157314908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).