[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C28H25N7O2 — CID 59836096

IUPAC[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(=O)N4CCN(c5ncccn5)CC4)c3)cc12
InChIInChI=1S/C28H25N7O2/c1-37-24-9-3-2-8-22(24)25-23-17-21(18-31-26(23)33-32-25)19-6-4-7-20(16-19)27(36)34-12-14-35(15-13-34)28-29-10-5-11-30-28/h2-11,16-18H,12-15H2,1H3,(H,31,32,33)
InChIKeyFAIREXQSBGAHQM-UHFFFAOYSA-N
MW491.56 g/mol
LogP4.05
Rot. Bonds5

About [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 59836096) has the molecular formula C28H25N7O2 and a molecular weight of 491.56 g/mol. Its IUPAC name is [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID59836096
Molecular FormulaC28H25N7O2
Molecular Weight491.56 g/mol
Exact Mass491.21
IUPAC Name[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(=O)N4CCN(c5ncccn5)CC4)c3)cc12
InChIInChI=1S/C28H25N7O2/c1-37-24-9-3-2-8-22(24)25-23-17-21(18-31-26(23)33-32-25)19-6-4-7-20(16-19)27(36)34-12-14-35(15-13-34)28-29-10-5-11-30-28/h2-11,16-18H,12-15H2,1H3,(H,31,32,33)
InChIKeyFAIREXQSBGAHQM-UHFFFAOYSA-N
XLogP4.05
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 59836096) is [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is COc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(=O)N4CCN(c5ncccn5)CC4)c3)cc12.
What is the InChIKey of [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is FAIREXQSBGAHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O2/c1-37-24-9-3-2-8-22(24)25-23-17-21(18-31-26(23)33-32-25)19-6-4-7-20(16-19)27(36)34-12-14-35(15-13-34)28-29-10-5-11-30-28/h2-11,16-18H,12-15H2,1H3,(H,31,32,33).
What are the key properties of [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 491.56 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 59836096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).