1-[6-(4-methoxyphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethanimine

C26H28N6O — CID 88933067

IUPAC1-[6-(4-methoxyphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethanimine
SMILES[H]/N=C(\C)c1c(-c2ccc(OC)cc2)nc2n[nH]c(C)c2c1-c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C26H28N6O/c1-16(27)22-24(18-4-8-20(9-5-18)32-14-12-28-13-15-32)23-17(2)30-31-26(23)29-25(22)19-6-10-21(33-3)11-7-19/h4-11,27-28H,12-15H2,1-3H3,(H,29,30,31)/b27-16+
InChIKeyXSCSODUAMBODLA-JVWAILMASA-N
MW440.55 g/mol
LogP4.41
Rot. Bonds5

About 1-[6-(4-methoxyphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethanimine

1-[6-(4-methoxyphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethanimine (PubChem CID 88933067) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-[6-(4-methoxyphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethanimine.

Molecular Properties

Compound Name1-[6-(4-methoxyphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethanimine
PubChem CID88933067
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name1-[6-(4-methoxyphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethanimine
SMILES[H]/N=C(\C)c1c(-c2ccc(OC)cc2)nc2n[nH]c(C)c2c1-c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C26H28N6O/c1-16(27)22-24(18-4-8-20(9-5-18)32-14-12-28-13-15-32)23-17(2)30-31-26(23)29-25(22)19-6-10-21(33-3)11-7-19/h4-11,27-28H,12-15H2,1-3H3,(H,29,30,31)/b27-16+
InChIKeyXSCSODUAMBODLA-JVWAILMASA-N
XLogP4.41
TPSA89.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-methoxyphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethanimine?
The IUPAC name of 1-[6-(4-methoxyphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethanimine (CID 88933067) is 1-[6-(4-methoxyphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethanimine.
What is the SMILES notation for 1-[6-(4-methoxyphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethanimine?
The canonical SMILES for 1-[6-(4-methoxyphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethanimine is [H]/N=C(\C)c1c(-c2ccc(OC)cc2)nc2n[nH]c(C)c2c1-c1ccc(N2CCNCC2)cc1.
What is the InChIKey of 1-[6-(4-methoxyphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethanimine?
The InChIKey is XSCSODUAMBODLA-JVWAILMASA-N. The full InChI is InChI=1S/C26H28N6O/c1-16(27)22-24(18-4-8-20(9-5-18)32-14-12-28-13-15-32)23-17(2)30-31-26(23)29-25(22)19-6-10-21(33-3)11-7-19/h4-11,27-28H,12-15H2,1-3H3,(H,29,30,31)/b27-16+.
What are the key properties of 1-[6-(4-methoxyphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethanimine?
1-[6-(4-methoxyphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethanimine has a molecular weight of 440.55 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-methoxyphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]ethanimine is sourced from PubChem (CID 88933067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).