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

C26H18BrF3N6O — CID 69174425

IUPACN-[3-[[1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncnc2c1cnn2-c1ccc(Br)cc1
InChIInChI=1S/C26H18BrF3N6O/c1-15-5-8-19(34-25(37)16-3-2-4-17(11-16)26(28,29)30)12-22(15)35-23-21-13-33-36(24(21)32-14-31-23)20-9-6-18(27)7-10-20/h2-14H,1H3,(H,34,37)(H,31,32,35)
InChIKeySHGURBCSORGZON-UHFFFAOYSA-N
MW567.37 g/mol
LogP6.90
Rot. Bonds5

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

N-[3-[[1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 69174425) has the molecular formula C26H18BrF3N6O and a molecular weight of 567.37 g/mol. Its IUPAC name is N-[3-[[1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID69174425
Molecular FormulaC26H18BrF3N6O
Molecular Weight567.37 g/mol
Exact Mass566.07
IUPAC NameN-[3-[[1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncnc2c1cnn2-c1ccc(Br)cc1
InChIInChI=1S/C26H18BrF3N6O/c1-15-5-8-19(34-25(37)16-3-2-4-17(11-16)26(28,29)30)12-22(15)35-23-21-13-33-36(24(21)32-14-31-23)20-9-6-18(27)7-10-20/h2-14H,1H3,(H,34,37)(H,31,32,35)
InChIKeySHGURBCSORGZON-UHFFFAOYSA-N
XLogP6.90
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.37
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 69174425) is N-[3-[[1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncnc2c1cnn2-c1ccc(Br)cc1.
What is the InChIKey of N-[3-[[1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SHGURBCSORGZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrF3N6O/c1-15-5-8-19(34-25(37)16-3-2-4-17(11-16)26(28,29)30)12-22(15)35-23-21-13-33-36(24(21)32-14-31-23)20-9-6-18(27)7-10-20/h2-14H,1H3,(H,34,37)(H,31,32,35).
What are the key properties of N-[3-[[1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 567.37 g/mol, XLogP of 6.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-(4-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69174425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).