3-(4-methoxy-3-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine

C25H27N5O — CID 162691613

IUPAC3-(4-methoxy-3-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCOc1ccc(-c2[nH]nc3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1C
InChIInChI=1S/C25H27N5O/c1-17-14-19(6-9-23(17)31-3)24-22-15-20(16-26-25(22)28-27-24)18-4-7-21(8-5-18)30-12-10-29(2)11-13-30/h4-9,14-16H,10-13H2,1-3H3,(H,26,27,28)
InChIKeyXGNPPKDBPWRTFT-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.36
Rot. Bonds4

About 3-(4-methoxy-3-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine

3-(4-methoxy-3-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 162691613) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 3-(4-methoxy-3-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-(4-methoxy-3-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID162691613
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name3-(4-methoxy-3-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCOc1ccc(-c2[nH]nc3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1C
InChIInChI=1S/C25H27N5O/c1-17-14-19(6-9-23(17)31-3)24-22-15-20(16-26-25(22)28-27-24)18-4-7-21(8-5-18)30-12-10-29(2)11-13-30/h4-9,14-16H,10-13H2,1-3H3,(H,26,27,28)
InChIKeyXGNPPKDBPWRTFT-UHFFFAOYSA-N
XLogP4.36
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-(4-methoxy-3-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine (CID 162691613) is 3-(4-methoxy-3-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-(4-methoxy-3-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-(4-methoxy-3-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine is COc1ccc(-c2[nH]nc3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1C.
What is the InChIKey of 3-(4-methoxy-3-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is XGNPPKDBPWRTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-17-14-19(6-9-23(17)31-3)24-22-15-20(16-26-25(22)28-27-24)18-4-7-21(8-5-18)30-12-10-29(2)11-13-30/h4-9,14-16H,10-13H2,1-3H3,(H,26,27,28).
What are the key properties of 3-(4-methoxy-3-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine?
3-(4-methoxy-3-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 413.53 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-methylphenyl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 162691613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).