2-[4-[[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine

C28H34N6O — CID 59836063

IUPAC2-[4-[[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3cccc(CN4CCN(CCN(C)C)CC4)c3)cc12
InChIInChI=1S/C28H34N6O/c1-32(2)11-12-33-13-15-34(16-14-33)20-21-7-6-8-22(17-21)23-18-25-27(30-31-28(25)29-19-23)24-9-4-5-10-26(24)35-3/h4-10,17-19H,11-16,20H2,1-3H3,(H,29,30,31)
InChIKeyYTOPXBQCFKJKIK-UHFFFAOYSA-N
MW470.62 g/mol
LogP3.98
Rot. Bonds8

About 2-[4-[[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine

2-[4-[[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine (PubChem CID 59836063) has the molecular formula C28H34N6O and a molecular weight of 470.62 g/mol. Its IUPAC name is 2-[4-[[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine
PubChem CID59836063
Molecular FormulaC28H34N6O
Molecular Weight470.62 g/mol
Exact Mass470.28
IUPAC Name2-[4-[[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine
SMILESCOc1ccccc1-c1[nH]nc2ncc(-c3cccc(CN4CCN(CCN(C)C)CC4)c3)cc12
InChIInChI=1S/C28H34N6O/c1-32(2)11-12-33-13-15-34(16-14-33)20-21-7-6-8-22(17-21)23-18-25-27(30-31-28(25)29-19-23)24-9-4-5-10-26(24)35-3/h4-10,17-19H,11-16,20H2,1-3H3,(H,29,30,31)
InChIKeyYTOPXBQCFKJKIK-UHFFFAOYSA-N
XLogP3.98
TPSA60.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine (CID 59836063) is 2-[4-[[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine is COc1ccccc1-c1[nH]nc2ncc(-c3cccc(CN4CCN(CCN(C)C)CC4)c3)cc12.
What is the InChIKey of 2-[4-[[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine?
The InChIKey is YTOPXBQCFKJKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O/c1-32(2)11-12-33-13-15-34(16-14-33)20-21-7-6-8-22(17-21)23-18-25-27(30-31-28(25)29-19-23)24-9-4-5-10-26(24)35-3/h4-10,17-19H,11-16,20H2,1-3H3,(H,29,30,31).
What are the key properties of 2-[4-[[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine?
2-[4-[[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine has a molecular weight of 470.62 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methyl]piperazin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 59836063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).