[4-(2-aminoethyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C48H56F3N17O6S — CID 159727756

IUPAC[4-(2-aminoethyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCCN1CCN(C(=O)c2ccc(CCNc3nc(N)n4nc(-c5ccco5)nc4n3)cc2)CC1.CS(=O)(=O)c1nc(N)n2nc(-c3ccco3)nc2n1.NCCc1ccc(C(=O)N2CCC(CC(F)(F)F)CC2)cc1
InChIInChI=1S/C23H27N9O2.C16H21F3N2O.C9H8N6O3S/c1-2-30-11-13-31(14-12-30)20(33)17-7-5-16(6-8-17)9-10-25-22-27-21(24)32-23(28-22)26-19(29-32)18-4-3-15-34-18;17-16(18,19)11-13-6-9-21(10-7-13)15(22)14-3-1-12(2-4-14)5-8-20;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h3-8,15H,2,9-14H2,1H3,(H3,24,25,26,27,28,29);1-4,13H,5-11,20H2;2-4H,1H3,(H2,10,11,12,13,14)
InChIKeyNAVQJXBQXRDELM-UHFFFAOYSA-N
MW1056.15 g/mol
LogP4.55
Rot. Bonds13

About [4-(2-aminoethyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

[4-(2-aminoethyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 159727756) has the molecular formula C48H56F3N17O6S and a molecular weight of 1056.15 g/mol. Its IUPAC name is [4-(2-aminoethyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name[4-(2-aminoethyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID159727756
Molecular FormulaC48H56F3N17O6S
Molecular Weight1056.15 g/mol
Exact Mass1055.43
IUPAC Name[4-(2-aminoethyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCCN1CCN(C(=O)c2ccc(CCNc3nc(N)n4nc(-c5ccco5)nc4n3)cc2)CC1.CS(=O)(=O)c1nc(N)n2nc(-c3ccco3)nc2n1.NCCc1ccc(C(=O)N2CCC(CC(F)(F)F)CC2)cc1
InChIInChI=1S/C23H27N9O2.C16H21F3N2O.C9H8N6O3S/c1-2-30-11-13-31(14-12-30)20(33)17-7-5-16(6-8-17)9-10-25-22-27-21(24)32-23(28-22)26-19(29-32)18-4-3-15-34-18;17-16(18,19)11-13-6-9-21(10-7-13)15(22)14-3-1-12(2-4-14)5-8-20;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h3-8,15H,2,9-14H2,1H3,(H3,24,25,26,27,28,29);1-4,13H,5-11,20H2;2-4H,1H3,(H2,10,11,12,13,14)
InChIKeyNAVQJXBQXRDELM-UHFFFAOYSA-N
XLogP4.55
TPSA306.31 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.15
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze [4-(2-aminoethyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoethyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of [4-(2-aminoethyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 159727756) is [4-(2-aminoethyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for [4-(2-aminoethyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for [4-(2-aminoethyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is CCN1CCN(C(=O)c2ccc(CCNc3nc(N)n4nc(-c5ccco5)nc4n3)cc2)CC1.CS(=O)(=O)c1nc(N)n2nc(-c3ccco3)nc2n1.NCCc1ccc(C(=O)N2CCC(CC(F)(F)F)CC2)cc1.
What is the InChIKey of [4-(2-aminoethyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is NAVQJXBQXRDELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O2.C16H21F3N2O.C9H8N6O3S/c1-2-30-11-13-31(14-12-30)20(33)17-7-5-16(6-8-17)9-10-25-22-27-21(24)32-23(28-22)26-19(29-32)18-4-3-15-34-18;17-16(18,19)11-13-6-9-21(10-7-13)15(22)14-3-1-12(2-4-14)5-8-20;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h3-8,15H,2,9-14H2,1H3,(H3,24,25,26,27,28,29);1-4,13H,5-11,20H2;2-4H,1H3,(H2,10,11,12,13,14).
What are the key properties of [4-(2-aminoethyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
[4-(2-aminoethyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 1056.15 g/mol, XLogP of 4.55, 13 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoethyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 159727756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).