2-[3-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine;2-[3-[(1R)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine

C50H58F2N12O2 — CID 160987798

IUPAC2-[3-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine;2-[3-[(1R)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine
SMILESCNCC[C@@H](Oc1cccc(-n2nc3c(N(C)C)nnc(C)c3c2C)c1)c1ccccc1F.CNCC[C@H](Oc1cccc(-n2nc3c(N(C)C)nnc(C)c3c2C)c1)c1ccccc1F
InChIInChI=1S/2C25H29FN6O/c2*1-16-23-17(2)32(30-24(23)25(29-28-16)31(4)5)18-9-8-10-19(15-18)33-22(13-14-27-3)20-11-6-7-12-21(20)26/h2*6-12,15,22,27H,13-14H2,1-5H3/t2*22-/m10/s1
InChIKeyTUFBXEBGOUIOBY-IKXJNKEISA-N
MW897.09 g/mol
LogP8.73
Rot. Bonds16

About 2-[3-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine;2-[3-[(1R)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine

2-[3-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine;2-[3-[(1R)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine (PubChem CID 160987798) has the molecular formula C50H58F2N12O2 and a molecular weight of 897.09 g/mol. Its IUPAC name is 2-[3-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine;2-[3-[(1R)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine.

Molecular Properties

Compound Name2-[3-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine;2-[3-[(1R)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine
PubChem CID160987798
Molecular FormulaC50H58F2N12O2
Molecular Weight897.09 g/mol
Exact Mass896.48
IUPAC Name2-[3-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine;2-[3-[(1R)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine
SMILESCNCC[C@@H](Oc1cccc(-n2nc3c(N(C)C)nnc(C)c3c2C)c1)c1ccccc1F.CNCC[C@H](Oc1cccc(-n2nc3c(N(C)C)nnc(C)c3c2C)c1)c1ccccc1F
InChIInChI=1S/2C25H29FN6O/c2*1-16-23-17(2)32(30-24(23)25(29-28-16)31(4)5)18-9-8-10-19(15-18)33-22(13-14-27-3)20-11-6-7-12-21(20)26/h2*6-12,15,22,27H,13-14H2,1-5H3/t2*22-/m10/s1
InChIKeyTUFBXEBGOUIOBY-IKXJNKEISA-N
XLogP8.73
TPSA136.20 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.09
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 2-[3-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine;2-[3-[(1R)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine with MolForge

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Related Compounds

2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine
CID 134564116
[3-[3-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-phenylpropyl] N-methylcarbamate
CID 134564228
5-[N-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-C-methylcarbonimidoyl]-3-N,3-N,6-trimethylpyridazine-3,4-diamine
CID 134576576
N,N,3,4-tetramethyl-2-[2-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrazolo[3,4-d]pyridazin-7-amine
CID 134576941
3-[1-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-(methylamino)propyl]benzonitrile
CID 134576921
N-(2-methoxyethyl)-N,3,4-trimethyl-2-[2-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrazolo[3,4-d]pyridazin-7-amine
CID 134576985
2-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 114799021
3-[2-(3,4-dimethyl-7-propan-2-ylpyrazolo[3,4-d]pyridazin-2-yl)phenoxy]-N-methyl-3-phenylpropan-1-amine
CID 134576900
2-(4-ethoxy-2-fluorophenyl)-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine
CID 137353043
2-[[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]methyl]benzaldehyde
CID 139486933
2-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 20920654
2-(2-fluorophenyl)-N-methyl-2-propoxyethanamine
CID 62108186

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine;2-[3-[(1R)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine?
The IUPAC name of 2-[3-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine;2-[3-[(1R)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine (CID 160987798) is 2-[3-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine;2-[3-[(1R)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine.
What is the SMILES notation for 2-[3-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine;2-[3-[(1R)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine?
The canonical SMILES for 2-[3-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine;2-[3-[(1R)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine is CNCC[C@@H](Oc1cccc(-n2nc3c(N(C)C)nnc(C)c3c2C)c1)c1ccccc1F.CNCC[C@H](Oc1cccc(-n2nc3c(N(C)C)nnc(C)c3c2C)c1)c1ccccc1F.
What is the InChIKey of 2-[3-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine;2-[3-[(1R)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine?
The InChIKey is TUFBXEBGOUIOBY-IKXJNKEISA-N. The full InChI is InChI=1S/2C25H29FN6O/c2*1-16-23-17(2)32(30-24(23)25(29-28-16)31(4)5)18-9-8-10-19(15-18)33-22(13-14-27-3)20-11-6-7-12-21(20)26/h2*6-12,15,22,27H,13-14H2,1-5H3/t2*22-/m10/s1.
What are the key properties of 2-[3-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine;2-[3-[(1R)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine?
2-[3-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine;2-[3-[(1R)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine has a molecular weight of 897.09 g/mol, XLogP of 8.73, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine;2-[3-[(1R)-1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine is sourced from PubChem (CID 160987798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).