N-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]phenyl]-3-(trifluoromethyl)benzamide

C24H19F3N6O — CID 127034964

IUPACN-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)n1nc(C#Cc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c2c(N)ncnc21
InChIInChI=1S/C24H19F3N6O/c1-14(2)33-22-20(21(28)29-13-30-22)19(32-33)10-9-15-5-3-8-18(11-15)31-23(34)16-6-4-7-17(12-16)24(25,26)27/h3-8,11-14H,1-2H3,(H,31,34)(H2,28,29,30)
InChIKeyNYUZAHPHSBKPPK-UHFFFAOYSA-N
MW464.45 g/mol
LogP4.66
Rot. Bonds3

About N-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 127034964) has the molecular formula C24H19F3N6O and a molecular weight of 464.45 g/mol. Its IUPAC name is N-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID127034964
Molecular FormulaC24H19F3N6O
Molecular Weight464.45 g/mol
Exact Mass464.16
IUPAC NameN-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)n1nc(C#Cc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c2c(N)ncnc21
InChIInChI=1S/C24H19F3N6O/c1-14(2)33-22-20(21(28)29-13-30-22)19(32-33)10-9-15-5-3-8-18(11-15)31-23(34)16-6-4-7-17(12-16)24(25,26)27/h3-8,11-14H,1-2H3,(H,31,34)(H2,28,29,30)
InChIKeyNYUZAHPHSBKPPK-UHFFFAOYSA-N
XLogP4.66
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]phenyl]-3-(trifluoromethyl)benzamide 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-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]phenyl]-3-(trifluoromethyl)benzamide (CID 127034964) is N-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]phenyl]-3-(trifluoromethyl)benzamide is CC(C)n1nc(C#Cc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c2c(N)ncnc21.
What is the InChIKey of N-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NYUZAHPHSBKPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O/c1-14(2)33-22-20(21(28)29-13-30-22)19(32-33)10-9-15-5-3-8-18(11-15)31-23(34)16-6-4-7-17(12-16)24(25,26)27/h3-8,11-14H,1-2H3,(H,31,34)(H2,28,29,30).
What are the key properties of N-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 464.45 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 127034964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).