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

C29H26N6O2 — CID 59836049

IUPAC[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(=O)N4CCN(c5ccncc5)CC4)c3)cc12
InChIInChI=1S/C29H26N6O2/c1-37-26-8-3-2-7-24(26)27-25-18-22(19-31-28(25)33-32-27)20-5-4-6-21(17-20)29(36)35-15-13-34(14-16-35)23-9-11-30-12-10-23/h2-12,17-19H,13-16H2,1H3,(H,31,32,33)
InChIKeySTAKHVXUZMQEOK-UHFFFAOYSA-N
MW490.57 g/mol
LogP4.66
Rot. Bonds5

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

[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 59836049) has the molecular formula C29H26N6O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID59836049
Molecular FormulaC29H26N6O2
Molecular Weight490.57 g/mol
Exact Mass490.21
IUPAC Name[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(=O)N4CCN(c5ccncc5)CC4)c3)cc12
InChIInChI=1S/C29H26N6O2/c1-37-26-8-3-2-7-24(26)27-25-18-22(19-31-28(25)33-32-27)20-5-4-6-21(17-20)29(36)35-15-13-34(14-16-35)23-9-11-30-12-10-23/h2-12,17-19H,13-16H2,1H3,(H,31,32,33)
InChIKeySTAKHVXUZMQEOK-UHFFFAOYSA-N
XLogP4.66
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[3-(2-ethylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 59836037
N-[2-(dimethylamino)ethyl]-3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide
CID 59836155
4-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 59836016
formic acid;3-(2-methoxyphenyl)-5-[3-(1-methylimidazol-2-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine
CID 68662934
[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylphenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 25144220
fluoromethane;3-[5-[3-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]benzonitrile
CID 143178956
(1S,2S)-1-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-3-methylbutane-1,2-diol
CID 59825021
2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(1-methylpyrrolidin-3-yl)propanamide
CID 59824993
[3-[3-(2,3-dihydro-1H-indol-6-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 70840387
3-[3-(4-amino-2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 25145199
[3-[3-(2-methoxycyclohexyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 143178897
2-hydroxy-2-[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-N-methyl-N-(oxan-4-yl)acetamide
CID 59825081

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 59836049) is [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is COc1ccccc1-c1[nH]nc2ncc(-c3cccc(C(=O)N4CCN(c5ccncc5)CC4)c3)cc12.
What is the InChIKey of [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is STAKHVXUZMQEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O2/c1-37-26-8-3-2-7-24(26)27-25-18-22(19-31-28(25)33-32-27)20-5-4-6-21(17-20)29(36)35-15-13-34(14-16-35)23-9-11-30-12-10-23/h2-12,17-19H,13-16H2,1H3,(H,31,32,33).
What are the key properties of [3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 490.57 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 59836049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).