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

C26H19F3N6O2 — CID 16747573

IUPACN-[3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(-n2ncc3c(Nc4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ncnc32)cc1
InChIInChI=1S/C26H19F3N6O2/c1-37-21-10-8-20(9-11-21)35-24-22(14-32-35)23(30-15-31-24)33-18-6-3-7-19(13-18)34-25(36)16-4-2-5-17(12-16)26(27,28)29/h2-15H,1H3,(H,34,36)(H,30,31,33)
InChIKeyMDLOWUMGHNQPAC-UHFFFAOYSA-N
MW504.47 g/mol
LogP5.84
Rot. Bonds6

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

N-[3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 16747573) has the molecular formula C26H19F3N6O2 and a molecular weight of 504.47 g/mol. Its IUPAC name is N-[3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID16747573
Molecular FormulaC26H19F3N6O2
Molecular Weight504.47 g/mol
Exact Mass504.15
IUPAC NameN-[3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(-n2ncc3c(Nc4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ncnc32)cc1
InChIInChI=1S/C26H19F3N6O2/c1-37-21-10-8-20(9-11-21)35-24-22(14-32-35)23(30-15-31-24)33-18-6-3-7-19(13-18)34-25(36)16-4-2-5-17(12-16)26(27,28)29/h2-15H,1H3,(H,34,36)(H,30,31,33)
InChIKeyMDLOWUMGHNQPAC-UHFFFAOYSA-N
XLogP5.84
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 16747573) is N-[3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is COc1ccc(-n2ncc3c(Nc4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ncnc32)cc1.
What is the InChIKey of N-[3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is MDLOWUMGHNQPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O2/c1-37-21-10-8-20(9-11-21)35-24-22(14-32-35)23(30-15-31-24)33-18-6-3-7-19(13-18)34-25(36)16-4-2-5-17(12-16)26(27,28)29/h2-15H,1H3,(H,34,36)(H,30,31,33).
What are the key properties of N-[3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 504.47 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 16747573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).