N-[3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1,2-oxazolidine-2-carboxamide

C20H21N7O2 — CID 169209082

IUPACN-[3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1,2-oxazolidine-2-carboxamide
SMILESCCn1nc(C#Cc2cc(NC(=O)N3CCCO3)ccc2C)c2c(N)ncnc21
InChIInChI=1S/C20H21N7O2/c1-3-26-19-17(18(21)22-12-23-19)16(25-26)8-6-14-11-15(7-5-13(14)2)24-20(28)27-9-4-10-29-27/h5,7,11-12H,3-4,9-10H2,1-2H3,(H,24,28)(H2,21,22,23)
InChIKeyVQENJGXWPXIXLD-UHFFFAOYSA-N
MW391.44 g/mol
LogP2.31
Rot. Bonds2

About N-[3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1,2-oxazolidine-2-carboxamide

N-[3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1,2-oxazolidine-2-carboxamide (PubChem CID 169209082) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is N-[3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1,2-oxazolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1,2-oxazolidine-2-carboxamide
PubChem CID169209082
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC NameN-[3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1,2-oxazolidine-2-carboxamide
SMILESCCn1nc(C#Cc2cc(NC(=O)N3CCCO3)ccc2C)c2c(N)ncnc21
InChIInChI=1S/C20H21N7O2/c1-3-26-19-17(18(21)22-12-23-19)16(25-26)8-6-14-11-15(7-5-13(14)2)24-20(28)27-9-4-10-29-27/h5,7,11-12H,3-4,9-10H2,1-2H3,(H,24,28)(H2,21,22,23)
InChIKeyVQENJGXWPXIXLD-UHFFFAOYSA-N
XLogP2.31
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1,2-oxazolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1,2-oxazolidine-2-carboxamide?
The IUPAC name of N-[3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1,2-oxazolidine-2-carboxamide (CID 169209082) is N-[3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1,2-oxazolidine-2-carboxamide.
What is the SMILES notation for N-[3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1,2-oxazolidine-2-carboxamide?
The canonical SMILES for N-[3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1,2-oxazolidine-2-carboxamide is CCn1nc(C#Cc2cc(NC(=O)N3CCCO3)ccc2C)c2c(N)ncnc21.
What is the InChIKey of N-[3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1,2-oxazolidine-2-carboxamide?
The InChIKey is VQENJGXWPXIXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-3-26-19-17(18(21)22-12-23-19)16(25-26)8-6-14-11-15(7-5-13(14)2)24-20(28)27-9-4-10-29-27/h5,7,11-12H,3-4,9-10H2,1-2H3,(H,24,28)(H2,21,22,23).
What are the key properties of N-[3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1,2-oxazolidine-2-carboxamide?
N-[3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1,2-oxazolidine-2-carboxamide has a molecular weight of 391.44 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-1,2-oxazolidine-2-carboxamide is sourced from PubChem (CID 169209082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).