2-[3-(3-amino-1H-pyrazolo[3,4-c]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one

C25H23FN6O2 — CID 122603869

IUPAC2-[3-(3-amino-1H-pyrazolo[3,4-c]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc5c(N)n[nH]c5cn4)c3CO)ncc2c1
InChIInChI=1S/C25H23FN6O2/c1-25(2,3)14-7-13-10-29-32(24(34)22(13)18(26)8-14)21-6-4-5-15(17(21)12-33)19-9-16-20(11-28-19)30-31-23(16)27/h4-11,33H,12H2,1-3H3,(H3,27,30,31)
InChIKeySMOKWCJUVJVAAJ-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.84
Rot. Bonds3

About 2-[3-(3-amino-1H-pyrazolo[3,4-c]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one

2-[3-(3-amino-1H-pyrazolo[3,4-c]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one (PubChem CID 122603869) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 2-[3-(3-amino-1H-pyrazolo[3,4-c]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one.

Molecular Properties

Compound Name2-[3-(3-amino-1H-pyrazolo[3,4-c]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
PubChem CID122603869
Molecular FormulaC25H23FN6O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name2-[3-(3-amino-1H-pyrazolo[3,4-c]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc5c(N)n[nH]c5cn4)c3CO)ncc2c1
InChIInChI=1S/C25H23FN6O2/c1-25(2,3)14-7-13-10-29-32(24(34)22(13)18(26)8-14)21-6-4-5-15(17(21)12-33)19-9-16-20(11-28-19)30-31-23(16)27/h4-11,33H,12H2,1-3H3,(H3,27,30,31)
InChIKeySMOKWCJUVJVAAJ-UHFFFAOYSA-N
XLogP3.84
TPSA122.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-(3-amino-1H-pyrazolo[3,4-c]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121468970
6-(3-amino-1H-indazol-4-yl)-N-pyridin-3-ylnaphthalene-1-carboxamide
CID 90644675
1-[3-(6-Tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-(pyrazin-2-ylamino)pyrazole-4-carboxamide
CID 71007893
1-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-3-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyrazole-4-carboxamide
CID 71008623
US9862707, Example 21
CID 118408708
US10246457, Example 9
CID 122603862
US10246457, Example 11
CID 122603867
US10246457, Example 6
CID 122603911
US10246457, Example 3
CID 122603912
US10246457, Example 17
CID 122603923
US10246457, Example 10
CID 145866048
US10246457, Example 22
CID 145866050

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-amino-1H-pyrazolo[3,4-c]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
The IUPAC name of 2-[3-(3-amino-1H-pyrazolo[3,4-c]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one (CID 122603869) is 2-[3-(3-amino-1H-pyrazolo[3,4-c]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one.
What is the SMILES notation for 2-[3-(3-amino-1H-pyrazolo[3,4-c]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
The canonical SMILES for 2-[3-(3-amino-1H-pyrazolo[3,4-c]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc5c(N)n[nH]c5cn4)c3CO)ncc2c1.
What is the InChIKey of 2-[3-(3-amino-1H-pyrazolo[3,4-c]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
The InChIKey is SMOKWCJUVJVAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2/c1-25(2,3)14-7-13-10-29-32(24(34)22(13)18(26)8-14)21-6-4-5-15(17(21)12-33)19-9-16-20(11-28-19)30-31-23(16)27/h4-11,33H,12H2,1-3H3,(H3,27,30,31).
What are the key properties of 2-[3-(3-amino-1H-pyrazolo[3,4-c]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
2-[3-(3-amino-1H-pyrazolo[3,4-c]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one has a molecular weight of 458.50 g/mol, XLogP of 3.84, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-amino-1H-pyrazolo[3,4-c]pyridin-5-yl)-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one is sourced from PubChem (CID 122603869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).