N-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

C23H19F3N6O2 — CID 66990665

IUPACN-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESNc1ncnc2c1c(-c1ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc1)nn2C1CCOC1
InChIInChI=1S/C23H19F3N6O2/c24-23(25,26)15-3-1-2-14(10-15)22(33)30-16-6-4-13(5-7-16)19-18-20(27)28-12-29-21(18)32(31-19)17-8-9-34-11-17/h1-7,10,12,17H,8-9,11H2,(H,30,33)(H2,27,28,29)
InChIKeyPZWITGZEPIHAMH-UHFFFAOYSA-N
MW468.44 g/mol
LogP4.31
Rot. Bonds4

About N-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 66990665) has the molecular formula C23H19F3N6O2 and a molecular weight of 468.44 g/mol. Its IUPAC name is N-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID66990665
Molecular FormulaC23H19F3N6O2
Molecular Weight468.44 g/mol
Exact Mass468.15
IUPAC NameN-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESNc1ncnc2c1c(-c1ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc1)nn2C1CCOC1
InChIInChI=1S/C23H19F3N6O2/c24-23(25,26)15-3-1-2-14(10-15)22(33)30-16-6-4-13(5-7-16)19-18-20(27)28-12-29-21(18)32(31-19)17-8-9-34-11-17/h1-7,10,12,17H,8-9,11H2,(H,30,33)(H2,27,28,29)
InChIKeyPZWITGZEPIHAMH-UHFFFAOYSA-N
XLogP4.31
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(2-methylpropyl)-5-(trifluoromethyl)phenyl]urea
CID 123933318
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 71015294
tert-butyl (3S)-3-[4-amino-3-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 45380892
3-(4-amino-3-fluorophenyl)-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 162386398
5-[4-amino-1-[(3S)-oxolan-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol
CID 24905317
4-[4-amino-1-[1-(cyclobutanecarbonyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222802
4-[4-amino-1-[1-(2-fluoro-2-methylpropanoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222862
3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 122419266
1-[4-[4-amino-1-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71043207
4-[4-amino-1-[4-(2-oxopent-3-ynyl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 138553358
4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71223114
4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 150649638

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 66990665) is N-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is Nc1ncnc2c1c(-c1ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc1)nn2C1CCOC1.
What is the InChIKey of N-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PZWITGZEPIHAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O2/c24-23(25,26)15-3-1-2-14(10-15)22(33)30-16-6-4-13(5-7-16)19-18-20(27)28-12-29-21(18)32(31-19)17-8-9-34-11-17/h1-7,10,12,17H,8-9,11H2,(H,30,33)(H2,27,28,29).
What are the key properties of N-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 468.44 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-1-(oxolan-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66990665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).