5-[N-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-C-methylcarbonimidoyl]-3-N,3-N,6-trimethylpyridazine-3,4-diamine

C25H31FN6O — CID 134576576

IUPAC5-[N-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-C-methylcarbonimidoyl]-3-N,3-N,6-trimethylpyridazine-3,4-diamine
SMILESCNCCC(Oc1cccc(/N=C(\C)c2c(C)nnc(N(C)C)c2N)c1)c1ccccc1F
InChIInChI=1S/C25H31FN6O/c1-16(23-17(2)30-31-25(24(23)27)32(4)5)29-18-9-8-10-19(15-18)33-22(13-14-28-3)20-11-6-7-12-21(20)26/h6-12,15,22,28H,13-14H2,1-5H3,(H2,27,30)/b29-16+
InChIKeyRTXBPWILLWCNMZ-MUFRIFMGSA-N
MW450.56 g/mol
LogP4.44
Rot. Bonds9

About 5-[N-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-C-methylcarbonimidoyl]-3-N,3-N,6-trimethylpyridazine-3,4-diamine

5-[N-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-C-methylcarbonimidoyl]-3-N,3-N,6-trimethylpyridazine-3,4-diamine (PubChem CID 134576576) has the molecular formula C25H31FN6O and a molecular weight of 450.56 g/mol. Its IUPAC name is 5-[N-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-C-methylcarbonimidoyl]-3-N,3-N,6-trimethylpyridazine-3,4-diamine.

Molecular Properties

Compound Name5-[N-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-C-methylcarbonimidoyl]-3-N,3-N,6-trimethylpyridazine-3,4-diamine
PubChem CID134576576
Molecular FormulaC25H31FN6O
Molecular Weight450.56 g/mol
Exact Mass450.25
IUPAC Name5-[N-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-C-methylcarbonimidoyl]-3-N,3-N,6-trimethylpyridazine-3,4-diamine
SMILESCNCCC(Oc1cccc(/N=C(\C)c2c(C)nnc(N(C)C)c2N)c1)c1ccccc1F
InChIInChI=1S/C25H31FN6O/c1-16(23-17(2)30-31-25(24(23)27)32(4)5)29-18-9-8-10-19(15-18)33-22(13-14-28-3)20-11-6-7-12-21(20)26/h6-12,15,22,28H,13-14H2,1-5H3,(H2,27,30)/b29-16+
InChIKeyRTXBPWILLWCNMZ-MUFRIFMGSA-N
XLogP4.44
TPSA88.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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
2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine
CID 134564116
1-[3-chloro-1-(3-fluorophenoxy)propyl]-2-fluorobenzene
CID 141001002
2-(3-ethoxyphenoxy)-2-(2-fluorophenyl)ethanamine
CID 62337852
3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid
CID 12807456
N,N,3,4-tetramethyl-2-[2-[3-(methylamino)-1-phenylpropoxy]phenyl]pyrazolo[3,4-d]pyridazin-7-amine
CID 134576941
[3-[3-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-phenylpropyl] N-methylcarbamate
CID 134564228
(2R)-2-(2-fluorophenyl)-2-methoxy-N-methylethanamine
CID 94355994
3-[1-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-(methylamino)propyl]benzonitrile
CID 134576921
4-(3-fluoro-4-methylphenoxy)-2-(methylamino)butanamide
CID 107170389
N-methyl-3-phenyl-3-(2,3,5-trifluoro-4-methylphenoxy)propan-1-amine
CID 87730579
3-(4-bromophenyl)-3-(3-chlorophenoxy)-N-methylpropan-1-amine
CID 59331937

Frequently Asked Questions

What is the IUPAC name of 5-[N-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-C-methylcarbonimidoyl]-3-N,3-N,6-trimethylpyridazine-3,4-diamine?
The IUPAC name of 5-[N-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-C-methylcarbonimidoyl]-3-N,3-N,6-trimethylpyridazine-3,4-diamine (CID 134576576) is 5-[N-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-C-methylcarbonimidoyl]-3-N,3-N,6-trimethylpyridazine-3,4-diamine.
What is the SMILES notation for 5-[N-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-C-methylcarbonimidoyl]-3-N,3-N,6-trimethylpyridazine-3,4-diamine?
The canonical SMILES for 5-[N-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-C-methylcarbonimidoyl]-3-N,3-N,6-trimethylpyridazine-3,4-diamine is CNCCC(Oc1cccc(/N=C(\C)c2c(C)nnc(N(C)C)c2N)c1)c1ccccc1F.
What is the InChIKey of 5-[N-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-C-methylcarbonimidoyl]-3-N,3-N,6-trimethylpyridazine-3,4-diamine?
The InChIKey is RTXBPWILLWCNMZ-MUFRIFMGSA-N. The full InChI is InChI=1S/C25H31FN6O/c1-16(23-17(2)30-31-25(24(23)27)32(4)5)29-18-9-8-10-19(15-18)33-22(13-14-28-3)20-11-6-7-12-21(20)26/h6-12,15,22,28H,13-14H2,1-5H3,(H2,27,30)/b29-16+.
What are the key properties of 5-[N-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-C-methylcarbonimidoyl]-3-N,3-N,6-trimethylpyridazine-3,4-diamine?
5-[N-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-C-methylcarbonimidoyl]-3-N,3-N,6-trimethylpyridazine-3,4-diamine has a molecular weight of 450.56 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-C-methylcarbonimidoyl]-3-N,3-N,6-trimethylpyridazine-3,4-diamine is sourced from PubChem (CID 134576576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).