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

C25H27N5O — CID 162691596

IUPAC3-[4-(methoxymethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCOCc1ccc(-c2[nH]nc3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1
InChIInChI=1S/C25H27N5O/c1-29-11-13-30(14-12-29)22-9-7-19(8-10-22)21-15-23-24(27-28-25(23)26-16-21)20-5-3-18(4-6-20)17-31-2/h3-10,15-16H,11-14,17H2,1-2H3,(H,26,27,28)
InChIKeyMFOZQLKLTIHBFX-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.19
Rot. Bonds5

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

3-[4-(methoxymethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 162691596) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 3-[4-(methoxymethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[4-(methoxymethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID162691596
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name3-[4-(methoxymethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCOCc1ccc(-c2[nH]nc3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1
InChIInChI=1S/C25H27N5O/c1-29-11-13-30(14-12-29)22-9-7-19(8-10-22)21-15-23-24(27-28-25(23)26-16-21)20-5-3-18(4-6-20)17-31-2/h3-10,15-16H,11-14,17H2,1-2H3,(H,26,27,28)
InChIKeyMFOZQLKLTIHBFX-UHFFFAOYSA-N
XLogP4.19
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(methoxymethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[4-(methoxymethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine (CID 162691596) is 3-[4-(methoxymethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[4-(methoxymethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[4-(methoxymethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine is COCc1ccc(-c2[nH]nc3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1.
What is the InChIKey of 3-[4-(methoxymethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is MFOZQLKLTIHBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-29-11-13-30(14-12-29)22-9-7-19(8-10-22)21-15-23-24(27-28-25(23)26-16-21)20-5-3-18(4-6-20)17-31-2/h3-10,15-16H,11-14,17H2,1-2H3,(H,26,27,28).
What are the key properties of 3-[4-(methoxymethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine?
3-[4-(methoxymethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 413.53 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methoxymethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 162691596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).