4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C25H19F3N8O — CID 138857897

IUPAC4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cncnc2)nc2c1cnn2C
InChIInChI=1S/C25H19F3N8O/c1-14-6-7-15(24(37)32-18-5-3-4-17(9-18)25(26,27)28)8-20(14)33-22-19-12-31-36(2)23(19)35-21(34-22)16-10-29-13-30-11-16/h3-13H,1-2H3,(H,32,37)(H,33,34,35)
InChIKeyQRWLLJMNPVOXLQ-UHFFFAOYSA-N
MW504.48 g/mol
LogP5.14
Rot. Bonds5

About 4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 138857897) has the molecular formula C25H19F3N8O and a molecular weight of 504.48 g/mol. Its IUPAC name is 4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID138857897
Molecular FormulaC25H19F3N8O
Molecular Weight504.48 g/mol
Exact Mass504.16
IUPAC Name4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cncnc2)nc2c1cnn2C
InChIInChI=1S/C25H19F3N8O/c1-14-6-7-15(24(37)32-18-5-3-4-17(9-18)25(26,27)28)8-20(14)33-22-19-12-31-36(2)23(19)35-21(34-22)16-10-29-13-30-11-16/h3-13H,1-2H3,(H,32,37)(H,33,34,35)
InChIKeyQRWLLJMNPVOXLQ-UHFFFAOYSA-N
XLogP5.14
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.48
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 138857897) is 4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cncnc2)nc2c1cnn2C.
What is the InChIKey of 4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is QRWLLJMNPVOXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N8O/c1-14-6-7-15(24(37)32-18-5-3-4-17(9-18)25(26,27)28)8-20(14)33-22-19-12-31-36(2)23(19)35-21(34-22)16-10-29-13-30-11-16/h3-13H,1-2H3,(H,32,37)(H,33,34,35).
What are the key properties of 4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 504.48 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 138857897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).