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

C25H19BrN6O2 — CID 166436183

IUPAC4-[[1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(Nc3ncnc4c3cnn4-c3cccc(Br)c3)cc2)cc1
InChIInChI=1S/C25H19BrN6O2/c1-34-21-11-9-19(10-12-21)31-25(33)16-5-7-18(8-6-16)30-23-22-14-29-32(24(22)28-15-27-23)20-4-2-3-17(26)13-20/h2-15H,1H3,(H,31,33)(H,27,28,30)
InChIKeyIIWGCSRRRFGNRD-UHFFFAOYSA-N
MW515.37 g/mol
LogP5.58
Rot. Bonds6

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

4-[[1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide (PubChem CID 166436183) has the molecular formula C25H19BrN6O2 and a molecular weight of 515.37 g/mol. Its IUPAC name is 4-[[1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[[1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide
PubChem CID166436183
Molecular FormulaC25H19BrN6O2
Molecular Weight515.37 g/mol
Exact Mass514.08
IUPAC Name4-[[1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(Nc3ncnc4c3cnn4-c3cccc(Br)c3)cc2)cc1
InChIInChI=1S/C25H19BrN6O2/c1-34-21-11-9-19(10-12-21)31-25(33)16-5-7-18(8-6-16)30-23-22-14-29-32(24(22)28-15-27-23)20-4-2-3-17(26)13-20/h2-15H,1H3,(H,31,33)(H,27,28,30)
InChIKeyIIWGCSRRRFGNRD-UHFFFAOYSA-N
XLogP5.58
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.37
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 4-[[1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide (CID 166436183) is 4-[[1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[[1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 4-[[1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccc(Nc3ncnc4c3cnn4-c3cccc(Br)c3)cc2)cc1.
What is the InChIKey of 4-[[1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide?
The InChIKey is IIWGCSRRRFGNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN6O2/c1-34-21-11-9-19(10-12-21)31-25(33)16-5-7-18(8-6-16)30-23-22-14-29-32(24(22)28-15-27-23)20-4-2-3-17(26)13-20/h2-15H,1H3,(H,31,33)(H,27,28,30).
What are the key properties of 4-[[1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide?
4-[[1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide has a molecular weight of 515.37 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 166436183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).