4-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]-2-methylbut-3-yn-2-ol

C23H19F2N5O2 — CID 11510363

IUPAC4-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]-2-methylbut-3-yn-2-ol
SMILESCOc1ccc(C#CC(C)(C)O)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12
InChIInChI=1S/C23H19F2N5O2/c1-23(2,31)9-8-13-4-7-19(32-3)15(10-13)20-16-12-26-22(28-21(16)30-29-20)27-18-6-5-14(24)11-17(18)25/h4-7,10-12,31H,1-3H3,(H2,26,27,28,29,30)
InChIKeyIAGSNOORGQILGA-UHFFFAOYSA-N
MW435.43 g/mol
LogP4.17
Rot. Bonds4

About 4-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]-2-methylbut-3-yn-2-ol

4-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]-2-methylbut-3-yn-2-ol (PubChem CID 11510363) has the molecular formula C23H19F2N5O2 and a molecular weight of 435.43 g/mol. Its IUPAC name is 4-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]-2-methylbut-3-yn-2-ol
PubChem CID11510363
Molecular FormulaC23H19F2N5O2
Molecular Weight435.43 g/mol
Exact Mass435.15
IUPAC Name4-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]-2-methylbut-3-yn-2-ol
SMILESCOc1ccc(C#CC(C)(C)O)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12
InChIInChI=1S/C23H19F2N5O2/c1-23(2,31)9-8-13-4-7-19(32-3)15(10-13)20-16-12-26-22(28-21(16)30-29-20)27-18-6-5-14(24)11-17(18)25/h4-7,10-12,31H,1-3H3,(H2,26,27,28,29,30)
InChIKeyIAGSNOORGQILGA-UHFFFAOYSA-N
XLogP4.17
TPSA95.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]-2-methylbut-3-yn-2-ol (CID 11510363) is 4-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]-2-methylbut-3-yn-2-ol is COc1ccc(C#CC(C)(C)O)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12.
What is the InChIKey of 4-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is IAGSNOORGQILGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O2/c1-23(2,31)9-8-13-4-7-19(32-3)15(10-13)20-16-12-26-22(28-21(16)30-29-20)27-18-6-5-14(24)11-17(18)25/h4-7,10-12,31H,1-3H3,(H2,26,27,28,29,30).
What are the key properties of 4-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]-2-methylbut-3-yn-2-ol?
4-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 435.43 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-(2,4-difluoroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-4-methoxyphenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 11510363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).