N-[4-[[3-(2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]-4-thiophen-2-ylphthalazin-1-amine

C29H19N7OS — CID 137159165

IUPACN-[4-[[3-(2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]-4-thiophen-2-ylphthalazin-1-amine
SMILESc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc5n[nH]cc45)cc3)c3ccccc23)c1
InChIInChI=1S/C29H19N7OS/c1-2-6-22-21(5-1)26(25-8-4-16-38-25)34-36-28(22)33-18-9-11-19(12-10-18)37-29-23(7-3-14-31-29)20-13-15-30-27-24(20)17-32-35-27/h1-17H,(H,33,36)(H,30,32,35)
InChIKeySCJVDWBYRHOLOC-UHFFFAOYSA-N
MW513.59 g/mol
LogP7.23
Rot. Bonds6

About N-[4-[[3-(2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]-4-thiophen-2-ylphthalazin-1-amine

N-[4-[[3-(2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]-4-thiophen-2-ylphthalazin-1-amine (PubChem CID 137159165) has the molecular formula C29H19N7OS and a molecular weight of 513.59 g/mol. Its IUPAC name is N-[4-[[3-(2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]-4-thiophen-2-ylphthalazin-1-amine.

Molecular Properties

Compound NameN-[4-[[3-(2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]-4-thiophen-2-ylphthalazin-1-amine
PubChem CID137159165
Molecular FormulaC29H19N7OS
Molecular Weight513.59 g/mol
Exact Mass513.14
IUPAC NameN-[4-[[3-(2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]-4-thiophen-2-ylphthalazin-1-amine
SMILESc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc5n[nH]cc45)cc3)c3ccccc23)c1
InChIInChI=1S/C29H19N7OS/c1-2-6-22-21(5-1)26(25-8-4-16-38-25)34-36-28(22)33-18-9-11-19(12-10-18)37-29-23(7-3-14-31-29)20-13-15-30-27-24(20)17-32-35-27/h1-17H,(H,33,36)(H,30,32,35)
InChIKeySCJVDWBYRHOLOC-UHFFFAOYSA-N
XLogP7.23
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[[3-(2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]-4-thiophen-2-ylphthalazin-1-amine with MolForge

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Launch Full Analysis

Related Compounds

4-(4-methylthiophen-2-yl)-N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]phthalazin-1-amine
CID 66731550
4-(3-chlorophenyl)-N-[4-[[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine
CID 66731761
N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-pyridin-2-ylphthalazin-1-amine
CID 66732076
4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]-1H-pyridin-2-one
CID 66732085
4-piperidin-1-yl-N-[4-[[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine
CID 66731904
N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-pyridin-3-ylphthalazin-1-amine
CID 66731857
4-[(4-thiophen-2-ylphthalazin-1-yl)amino]benzonitrile
CID 11493617
[6-[4-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]anilino]phthalazin-1-yl]-2-pyridinyl]methanol
CID 66731422
3-[[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]propanoic acid
CID 66731609
N-[4-[[3-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
CID 66731895
N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-piperidin-1-ylphthalazin-1-amine
CID 66732204
4-[4-[2-[4-[(4-phenylphthalazin-1-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]butyl dihydrogen phosphate;dihydrochloride
CID 160871684

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]-4-thiophen-2-ylphthalazin-1-amine?
The IUPAC name of N-[4-[[3-(2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]-4-thiophen-2-ylphthalazin-1-amine (CID 137159165) is N-[4-[[3-(2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]-4-thiophen-2-ylphthalazin-1-amine.
What is the SMILES notation for N-[4-[[3-(2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]-4-thiophen-2-ylphthalazin-1-amine?
The canonical SMILES for N-[4-[[3-(2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]-4-thiophen-2-ylphthalazin-1-amine is c1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc5n[nH]cc45)cc3)c3ccccc23)c1.
What is the InChIKey of N-[4-[[3-(2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]-4-thiophen-2-ylphthalazin-1-amine?
The InChIKey is SCJVDWBYRHOLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N7OS/c1-2-6-22-21(5-1)26(25-8-4-16-38-25)34-36-28(22)33-18-9-11-19(12-10-18)37-29-23(7-3-14-31-29)20-13-15-30-27-24(20)17-32-35-27/h1-17H,(H,33,36)(H,30,32,35).
What are the key properties of N-[4-[[3-(2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]-4-thiophen-2-ylphthalazin-1-amine?
N-[4-[[3-(2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]-4-thiophen-2-ylphthalazin-1-amine has a molecular weight of 513.59 g/mol, XLogP of 7.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(2H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]-4-thiophen-2-ylphthalazin-1-amine is sourced from PubChem (CID 137159165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).