3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine

C25H25N5O2 — CID 162691626

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCN1CCN(c2ccc(-c3cnc4n[nH]c(-c5ccc6c(c5)OCCO6)c4c3)cc2)CC1
InChIInChI=1S/C25H25N5O2/c1-29-8-10-30(11-9-29)20-5-2-17(3-6-20)19-14-21-24(27-28-25(21)26-16-19)18-4-7-22-23(15-18)32-13-12-31-22/h2-7,14-16H,8-13H2,1H3,(H,26,27,28)
InChIKeyJNCFZEVZRYWROV-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.81
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 162691626) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID162691626
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCN1CCN(c2ccc(-c3cnc4n[nH]c(-c5ccc6c(c5)OCCO6)c4c3)cc2)CC1
InChIInChI=1S/C25H25N5O2/c1-29-8-10-30(11-9-29)20-5-2-17(3-6-20)19-14-21-24(27-28-25(21)26-16-19)18-4-7-22-23(15-18)32-13-12-31-22/h2-7,14-16H,8-13H2,1H3,(H,26,27,28)
InChIKeyJNCFZEVZRYWROV-UHFFFAOYSA-N
XLogP3.81
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Unii-XX8E5WP7FS
CID 118009787
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
CID 6539414
4-(2-(4-(3-(Quinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl)phenoxy)ethyl)morpholine
CID 50997748
N,N-Dimethyl-3-(4-(3-(4-quinolinyl)pyrazolo(1,5-a)pyrimidin-6-yl)phenoxy)-1-propanamine
CID 50997749
1-isopropyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905343
7-(3,4-Dimethoxyphenyl)-N-1H-indazol-6-ylimidazo[1,2-c]pyrimidin-5-amine
CID 9952136
7-[3-(Cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine
CID 24774753
7-(3''-Cyclopropylmethoxy-4''-difluoromethoxyphenyl)-2-pyridin-3-yl-pyrazolo[1,5-a]pyrimidine
CID 24775191
3-[7-[3-(Cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]aniline
CID 24775752
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 24905172
3-(4-ethoxy-3-methoxyphenyl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905282
3-(4-ethoxy-3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905292

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine (CID 162691626) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine is CN1CCN(c2ccc(-c3cnc4n[nH]c(-c5ccc6c(c5)OCCO6)c4c3)cc2)CC1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is JNCFZEVZRYWROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-29-8-10-30(11-9-29)20-5-2-17(3-6-20)19-14-21-24(27-28-25(21)26-16-19)18-4-7-22-23(15-18)32-13-12-31-22/h2-7,14-16H,8-13H2,1H3,(H,26,27,28).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 427.51 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 162691626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).