1-[4-[[1-(3,4-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone

C19H13Cl2N5O — CID 17017551

IUPAC1-[4-[[1-(3,4-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc3c2cnn3-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H13Cl2N5O/c1-11(27)12-2-4-13(5-3-12)25-18-15-9-24-26(19(15)23-10-22-18)14-6-7-16(20)17(21)8-14/h2-10H,1H3,(H,22,23,25)
InChIKeyJOCSOFINIOFTIO-UHFFFAOYSA-N
MW398.25 g/mol
LogP5.07
Rot. Bonds4

About 1-[4-[[1-(3,4-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone

1-[4-[[1-(3,4-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 17017551) has the molecular formula C19H13Cl2N5O and a molecular weight of 398.25 g/mol. Its IUPAC name is 1-[4-[[1-(3,4-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[1-(3,4-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID17017551
Molecular FormulaC19H13Cl2N5O
Molecular Weight398.25 g/mol
Exact Mass397.05
IUPAC Name1-[4-[[1-(3,4-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc3c2cnn3-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H13Cl2N5O/c1-11(27)12-2-4-13(5-3-12)25-18-15-9-24-26(19(15)23-10-22-18)14-6-7-16(20)17(21)8-14/h2-10H,1H3,(H,22,23,25)
InChIKeyJOCSOFINIOFTIO-UHFFFAOYSA-N
XLogP5.07
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.25
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(3,4-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[1-(3,4-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone (CID 17017551) is 1-[4-[[1-(3,4-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[1-(3,4-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[1-(3,4-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2ncnc3c2cnn3-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 1-[4-[[1-(3,4-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is JOCSOFINIOFTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N5O/c1-11(27)12-2-4-13(5-3-12)25-18-15-9-24-26(19(15)23-10-22-18)14-6-7-16(20)17(21)8-14/h2-10H,1H3,(H,22,23,25).
What are the key properties of 1-[4-[[1-(3,4-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[1-(3,4-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 398.25 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(3,4-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 17017551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).