4-(5-fluoro-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-(5-methoxy-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

C56H48FN17O — CID 158026729

IUPAC4-(5-fluoro-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-(5-methoxy-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESCC1=NC(c2c[nH]c3ccc(F)cc23)n2c(nc3ccccc32)N1.COc1ccc2[nH]cc(C3N=C(C)Nc4nc5ccccc5n43)c2c1.Cc1cccc(-c2[nH]ncc2C2N=C(N)Nc3nc4ccccc4n32)c1
InChIInChI=1S/C19H17N7.C19H17N5O.C18H14FN5/c1-11-5-4-6-12(9-11)16-13(10-21-25-16)17-23-18(20)24-19-22-14-7-2-3-8-15(14)26(17)19;1-11-21-18(14-10-20-15-8-7-12(25-2)9-13(14)15)24-17-6-4-3-5-16(17)23-19(24)22-11;1-10-21-17(13-9-20-14-7-6-11(19)8-12(13)14)24-16-5-3-2-4-15(16)23-18(24)22-10/h2-10,17H,1H3,(H,21,25)(H3,20,22,23,24);3-10,18,20H,1-2H3,(H,21,22,23);2-9,17,20H,1H3,(H,21,22,23)
InChIKeyFGRPAQGAYVGYBR-UHFFFAOYSA-N
MW994.12 g/mol
LogP10.99
Rot. Bonds5

About 4-(5-fluoro-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-(5-methoxy-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

4-(5-fluoro-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-(5-methoxy-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (PubChem CID 158026729) has the molecular formula C56H48FN17O and a molecular weight of 994.12 g/mol. Its IUPAC name is 4-(5-fluoro-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-(5-methoxy-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.

Molecular Properties

Compound Name4-(5-fluoro-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-(5-methoxy-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
PubChem CID158026729
Molecular FormulaC56H48FN17O
Molecular Weight994.12 g/mol
Exact Mass993.42
IUPAC Name4-(5-fluoro-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-(5-methoxy-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESCC1=NC(c2c[nH]c3ccc(F)cc23)n2c(nc3ccccc32)N1.COc1ccc2[nH]cc(C3N=C(C)Nc4nc5ccccc5n43)c2c1.Cc1cccc(-c2[nH]ncc2C2N=C(N)Nc3nc4ccccc4n32)c1
InChIInChI=1S/C19H17N7.C19H17N5O.C18H14FN5/c1-11-5-4-6-12(9-11)16-13(10-21-25-16)17-23-18(20)24-19-22-14-7-2-3-8-15(14)26(17)19;1-11-21-18(14-10-20-15-8-7-12(25-2)9-13(14)15)24-17-6-4-3-5-16(17)23-19(24)22-11;1-10-21-17(13-9-20-14-7-6-11(19)8-12(13)14)24-16-5-3-2-4-15(16)23-18(24)22-10/h2-10,17H,1H3,(H,21,25)(H3,20,22,23,24);3-10,18,20H,1-2H3,(H,21,22,23);2-9,17,20H,1H3,(H,21,22,23)
InChIKeyFGRPAQGAYVGYBR-UHFFFAOYSA-N
XLogP10.99
TPSA222.14 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500994.12
LogP ≤ 510.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze 4-(5-fluoro-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-(5-methoxy-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine with MolForge

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Related Compounds

3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
CID 142471801
6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168279197
3-[[5-benzyl-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
CID 142471655
3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
CID 142471841
3-[7-(3-methoxyphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridine
CID 137110062
5-(5-fluoro-1H-indol-3-yl)-6-(5-methoxy-1-methylindol-3-yl)-1,2,4-triazin-3-amine
CID 169502971
5-(5-fluoro-1-methylindol-3-yl)-6-(5-methoxy-1H-indol-3-yl)-1,2,4-triazin-3-amine
CID 169550671
6-(5-fluoro-1H-indol-3-yl)-5-(5-methoxy-1-methylindol-3-yl)-1,2,4-triazin-3-amine
CID 169550685
6-(5-fluoro-1-methylindol-3-yl)-5-(5-methoxy-1H-indol-3-yl)-1,2,4-triazin-3-amine
CID 169553270
2-[(4-fluoro-1H-indol-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 90147243
2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)-4-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine
CID 90147487
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine
CID 90431575

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-(5-methoxy-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The IUPAC name of 4-(5-fluoro-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-(5-methoxy-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (CID 158026729) is 4-(5-fluoro-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-(5-methoxy-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.
What is the SMILES notation for 4-(5-fluoro-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-(5-methoxy-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The canonical SMILES for 4-(5-fluoro-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-(5-methoxy-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is CC1=NC(c2c[nH]c3ccc(F)cc23)n2c(nc3ccccc32)N1.COc1ccc2[nH]cc(C3N=C(C)Nc4nc5ccccc5n43)c2c1.Cc1cccc(-c2[nH]ncc2C2N=C(N)Nc3nc4ccccc4n32)c1.
What is the InChIKey of 4-(5-fluoro-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-(5-methoxy-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The InChIKey is FGRPAQGAYVGYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7.C19H17N5O.C18H14FN5/c1-11-5-4-6-12(9-11)16-13(10-21-25-16)17-23-18(20)24-19-22-14-7-2-3-8-15(14)26(17)19;1-11-21-18(14-10-20-15-8-7-12(25-2)9-13(14)15)24-17-6-4-3-5-16(17)23-19(24)22-11;1-10-21-17(13-9-20-14-7-6-11(19)8-12(13)14)24-16-5-3-2-4-15(16)23-18(24)22-10/h2-10,17H,1H3,(H,21,25)(H3,20,22,23,24);3-10,18,20H,1-2H3,(H,21,22,23);2-9,17,20H,1H3,(H,21,22,23).
What are the key properties of 4-(5-fluoro-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-(5-methoxy-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
4-(5-fluoro-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-(5-methoxy-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine has a molecular weight of 994.12 g/mol, XLogP of 10.99, 5 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-(5-methoxy-1H-indol-3-yl)-2-methyl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole;4-[5-(3-methylphenyl)-1H-pyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is sourced from PubChem (CID 158026729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).