[2,5-dimethyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone

C26H27FN6O2 — CID 137032728

IUPAC[2,5-dimethyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
SMILESCc1[nH]nc2nc(-c3ccc(O)cc3F)cc(C(=O)N3CC(C)N(Cc4ccccn4)CC3C)c12
InChIInChI=1S/C26H27FN6O2/c1-15-13-33(16(2)12-32(15)14-18-6-4-5-9-28-18)26(35)21-11-23(20-8-7-19(34)10-22(20)27)29-25-24(21)17(3)30-31-25/h4-11,15-16,34H,12-14H2,1-3H3,(H,29,30,31)
InChIKeyZDRUHWXXLVQGPB-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.91
Rot. Bonds4

About [2,5-dimethyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone

[2,5-dimethyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone (PubChem CID 137032728) has the molecular formula C26H27FN6O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is [2,5-dimethyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone.

Molecular Properties

Compound Name[2,5-dimethyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
PubChem CID137032728
Molecular FormulaC26H27FN6O2
Molecular Weight474.54 g/mol
Exact Mass474.22
IUPAC Name[2,5-dimethyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
SMILESCc1[nH]nc2nc(-c3ccc(O)cc3F)cc(C(=O)N3CC(C)N(Cc4ccccn4)CC3C)c12
InChIInChI=1S/C26H27FN6O2/c1-15-13-33(16(2)12-32(15)14-18-6-4-5-9-28-18)26(35)21-11-23(20-8-7-19(34)10-22(20)27)29-25-24(21)17(3)30-31-25/h4-11,15-16,34H,12-14H2,1-3H3,(H,29,30,31)
InChIKeyZDRUHWXXLVQGPB-UHFFFAOYSA-N
XLogP3.91
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2,5-dimethyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone?
The IUPAC name of [2,5-dimethyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone (CID 137032728) is [2,5-dimethyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone.
What is the SMILES notation for [2,5-dimethyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone?
The canonical SMILES for [2,5-dimethyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone is Cc1[nH]nc2nc(-c3ccc(O)cc3F)cc(C(=O)N3CC(C)N(Cc4ccccn4)CC3C)c12.
What is the InChIKey of [2,5-dimethyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone?
The InChIKey is ZDRUHWXXLVQGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O2/c1-15-13-33(16(2)12-32(15)14-18-6-4-5-9-28-18)26(35)21-11-23(20-8-7-19(34)10-22(20)27)29-25-24(21)17(3)30-31-25/h4-11,15-16,34H,12-14H2,1-3H3,(H,29,30,31).
What are the key properties of [2,5-dimethyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone?
[2,5-dimethyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone has a molecular weight of 474.54 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-4-(pyridin-2-ylmethyl)piperazin-1-yl]-[6-(2-fluoro-4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone is sourced from PubChem (CID 137032728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).