4-[3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol

C25H27N5O — CID 155528651

IUPAC4-[3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol
SMILESCC(C)N1CCN(c2ccc(-c3[nH]nc4nc(-c5ccc(O)cc5)ccc34)cc2)CC1
InChIInChI=1S/C25H27N5O/c1-17(2)29-13-15-30(16-14-29)20-7-3-19(4-8-20)24-22-11-12-23(26-25(22)28-27-24)18-5-9-21(31)10-6-18/h3-12,17,31H,13-16H2,1-2H3,(H,26,27,28)
InChIKeyQKJQZCYLVKQQKT-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.53
Rot. Bonds4

About 4-[3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol

4-[3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol (PubChem CID 155528651) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 4-[3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol.

Molecular Properties

Compound Name4-[3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol
PubChem CID155528651
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name4-[3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol
SMILESCC(C)N1CCN(c2ccc(-c3[nH]nc4nc(-c5ccc(O)cc5)ccc34)cc2)CC1
InChIInChI=1S/C25H27N5O/c1-17(2)29-13-15-30(16-14-29)20-7-3-19(4-8-20)24-22-11-12-23(26-25(22)28-27-24)18-5-9-21(31)10-6-18/h3-12,17,31H,13-16H2,1-2H3,(H,26,27,28)
InChIKeyQKJQZCYLVKQQKT-UHFFFAOYSA-N
XLogP4.53
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol?
The IUPAC name of 4-[3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol (CID 155528651) is 4-[3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol.
What is the SMILES notation for 4-[3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol?
The canonical SMILES for 4-[3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol is CC(C)N1CCN(c2ccc(-c3[nH]nc4nc(-c5ccc(O)cc5)ccc34)cc2)CC1.
What is the InChIKey of 4-[3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol?
The InChIKey is QKJQZCYLVKQQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-17(2)29-13-15-30(16-14-29)20-7-3-19(4-8-20)24-22-11-12-23(26-25(22)28-27-24)18-5-9-21(31)10-6-18/h3-12,17,31H,13-16H2,1-2H3,(H,26,27,28).
What are the key properties of 4-[3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol?
4-[3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol has a molecular weight of 413.53 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol is sourced from PubChem (CID 155528651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).