4-[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

C25H20FN7 — CID 135569828

IUPAC4-[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESCc1cccc(-c2nn(-c3ccc(F)cc3)cc2C2N=C(N)Nc3nc4ccccc4n32)c1
InChIInChI=1S/C25H20FN7/c1-15-5-4-6-16(13-15)22-19(14-32(31-22)18-11-9-17(26)10-12-18)23-29-24(27)30-25-28-20-7-2-3-8-21(20)33(23)25/h2-14,23H,1H3,(H3,27,28,29,30)
InChIKeyIMGDVTMJJQDSIA-UHFFFAOYSA-N
MW437.48 g/mol
LogP4.62
Rot. Bonds3

About 4-[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

4-[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (PubChem CID 135569828) has the molecular formula C25H20FN7 and a molecular weight of 437.48 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
PubChem CID135569828
Molecular FormulaC25H20FN7
Molecular Weight437.48 g/mol
Exact Mass437.18
IUPAC Name4-[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESCc1cccc(-c2nn(-c3ccc(F)cc3)cc2C2N=C(N)Nc3nc4ccccc4n32)c1
InChIInChI=1S/C25H20FN7/c1-15-5-4-6-16(13-15)22-19(14-32(31-22)18-11-9-17(26)10-12-18)23-29-24(27)30-25-28-20-7-2-3-8-21(20)33(23)25/h2-14,23H,1H3,(H3,27,28,29,30)
InChIKeyIMGDVTMJJQDSIA-UHFFFAOYSA-N
XLogP4.62
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 5019552
(4R)-4-(3-methylphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136744858
(4R)-4-(2-fluorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136683267
4-(5-chloro-2-fluorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135629392
4-(2-methoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 3270126
(4S)-4-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136906269
7-methyl-4-phenyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135399887
1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl-[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-4-yl]methanone
CID 112813247
(4S)-4-(2-chlorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 941141
4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 3447536
4-(8-methoxynaphthalen-1-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 4979744
(4S)-4-[2-(difluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136732436

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The IUPAC name of 4-[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (CID 135569828) is 4-[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The canonical SMILES for 4-[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is Cc1cccc(-c2nn(-c3ccc(F)cc3)cc2C2N=C(N)Nc3nc4ccccc4n32)c1.
What is the InChIKey of 4-[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The InChIKey is IMGDVTMJJQDSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7/c1-15-5-4-6-16(13-15)22-19(14-32(31-22)18-11-9-17(26)10-12-18)23-29-24(27)30-25-28-20-7-2-3-8-21(20)33(23)25/h2-14,23H,1H3,(H3,27,28,29,30).
What are the key properties of 4-[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
4-[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine has a molecular weight of 437.48 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is sourced from PubChem (CID 135569828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).