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

C33H38N8O3 — CID 157072509

IUPACN-[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
SMILESCC(C)(C)c1cc(CC(=O)Nc2ccc(-n3nc(-c4ccc(C5CCN(CCO)CC5)cc4)c4c(N)ncnc43)cc2)no1
InChIInChI=1S/C33H38N8O3/c1-33(2,3)27-18-25(39-44-27)19-28(43)37-24-8-10-26(11-9-24)41-32-29(31(34)35-20-36-32)30(38-41)23-6-4-21(5-7-23)22-12-14-40(15-13-22)16-17-42/h4-11,18,20,22,42H,12-17,19H2,1-3H3,(H,37,43)(H2,34,35,36)
InChIKeyXLRUYXGQHBRQKM-UHFFFAOYSA-N
MW594.72 g/mol
LogP4.70
Rot. Bonds8

About 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-(2-hydroxyethyl)piperidin-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide (PubChem CID 157072509) has the molecular formula C33H38N8O3 and a molecular weight of 594.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID157072509
Molecular FormulaC33H38N8O3
Molecular Weight594.72 g/mol
Exact Mass594.31
IUPAC NameN-[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
SMILESCC(C)(C)c1cc(CC(=O)Nc2ccc(-n3nc(-c4ccc(C5CCN(CCO)CC5)cc4)c4c(N)ncnc43)cc2)no1
InChIInChI=1S/C33H38N8O3/c1-33(2,3)27-18-25(39-44-27)19-28(43)37-24-8-10-26(11-9-24)41-32-29(31(34)35-20-36-32)30(38-41)23-6-4-21(5-7-23)22-12-14-40(15-13-22)16-17-42/h4-11,18,20,22,42H,12-17,19H2,1-3H3,(H,37,43)(H2,34,35,36)
InChIKeyXLRUYXGQHBRQKM-UHFFFAOYSA-N
XLogP4.70
TPSA148.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.72
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

1-[4-[4-Amino-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 132204288
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
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
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-(benzo[d]isoxazol-3-yl)-N-(4-((2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl)amino)phenyl)acetamide
CID 45502443
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-[(4-methylpiperidin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 132204279
1-[4-[4-Amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 132204280

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 157072509) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(CC(=O)Nc2ccc(-n3nc(-c4ccc(C5CCN(CCO)CC5)cc4)c4c(N)ncnc43)cc2)no1.
What is the InChIKey of 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?
The InChIKey is XLRUYXGQHBRQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N8O3/c1-33(2,3)27-18-25(39-44-27)19-28(43)37-24-8-10-26(11-9-24)41-32-29(31(34)35-20-36-32)30(38-41)23-6-4-21(5-7-23)22-12-14-40(15-13-22)16-17-42/h4-11,18,20,22,42H,12-17,19H2,1-3H3,(H,37,43)(H2,34,35,36).
What are the key properties of 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-(2-hydroxyethyl)piperidin-4-yl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 594.72 g/mol, XLogP of 4.70, 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-[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 is sourced from PubChem (CID 157072509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).