1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone

C26H21N5O2 — CID 121487956

IUPAC1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone
SMILESCOc1ccc(-c2ccccc2)cc1Nc1ncnc2n[nH]c(-c3cccc(C(C)=O)c3)c12
InChIInChI=1S/C26H21N5O2/c1-16(32)18-9-6-10-20(13-18)24-23-25(27-15-28-26(23)31-30-24)29-21-14-19(11-12-22(21)33-2)17-7-4-3-5-8-17/h3-15H,1-2H3,(H2,27,28,29,30,31)
InChIKeyPKKOAAYSSXMUID-UHFFFAOYSA-N
MW435.49 g/mol
LogP5.64
Rot. Bonds6

About 1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone

1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone (PubChem CID 121487956) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone
PubChem CID121487956
Molecular FormulaC26H21N5O2
Molecular Weight435.49 g/mol
Exact Mass435.17
IUPAC Name1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone
SMILESCOc1ccc(-c2ccccc2)cc1Nc1ncnc2n[nH]c(-c3cccc(C(C)=O)c3)c12
InChIInChI=1S/C26H21N5O2/c1-16(32)18-9-6-10-20(13-18)24-23-25(27-15-28-26(23)31-30-24)29-21-14-19(11-12-22(21)33-2)17-7-4-3-5-8-17/h3-15H,1-2H3,(H2,27,28,29,30,31)
InChIKeyPKKOAAYSSXMUID-UHFFFAOYSA-N
XLogP5.64
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone (CID 121487956) is 1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone is COc1ccc(-c2ccccc2)cc1Nc1ncnc2n[nH]c(-c3cccc(C(C)=O)c3)c12.
What is the InChIKey of 1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone?
The InChIKey is PKKOAAYSSXMUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2/c1-16(32)18-9-6-10-20(13-18)24-23-25(27-15-28-26(23)31-30-24)29-21-14-19(11-12-22(21)33-2)17-7-4-3-5-8-17/h3-15H,1-2H3,(H2,27,28,29,30,31).
What are the key properties of 1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone?
1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone has a molecular weight of 435.49 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-methoxy-5-phenylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]ethanone is sourced from PubChem (CID 121487956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).