5-(6-morpholin-4-yl-11,11-dioxo-11λ6-thia-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)-4-(trifluoromethyl)pyridin-2-amine

C19H21F3N6O3S — CID 123201617

IUPAC5-(6-morpholin-4-yl-11,11-dioxo-11λ6-thia-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)-4-(trifluoromethyl)pyridin-2-amine
SMILESNc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3c(n2)N2CCS(=O)(=O)CC2C3)cn1
InChIInChI=1S/C19H21F3N6O3S/c20-19(21,22)14-8-15(23)24-9-13(14)16-25-17(27-1-4-31-5-2-27)12-7-11-10-32(29,30)6-3-28(11)18(12)26-16/h8-9,11H,1-7,10H2,(H2,23,24)
InChIKeyYVTSPCJMDMNDQZ-UHFFFAOYSA-N
MW470.48 g/mol
LogP1.14
Rot. Bonds2

About 5-(6-morpholin-4-yl-11,11-dioxo-11λ6-thia-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)-4-(trifluoromethyl)pyridin-2-amine

5-(6-morpholin-4-yl-11,11-dioxo-11λ6-thia-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 123201617) has the molecular formula C19H21F3N6O3S and a molecular weight of 470.48 g/mol. Its IUPAC name is 5-(6-morpholin-4-yl-11,11-dioxo-11λ6-thia-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-(6-morpholin-4-yl-11,11-dioxo-11λ6-thia-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)-4-(trifluoromethyl)pyridin-2-amine
PubChem CID123201617
Molecular FormulaC19H21F3N6O3S
Molecular Weight470.48 g/mol
Exact Mass470.13
IUPAC Name5-(6-morpholin-4-yl-11,11-dioxo-11λ6-thia-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)-4-(trifluoromethyl)pyridin-2-amine
SMILESNc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3c(n2)N2CCS(=O)(=O)CC2C3)cn1
InChIInChI=1S/C19H21F3N6O3S/c20-19(21,22)14-8-15(23)24-9-13(14)16-25-17(27-1-4-31-5-2-27)12-7-11-10-32(29,30)6-3-28(11)18(12)26-16/h8-9,11H,1-7,10H2,(H2,23,24)
InChIKeyYVTSPCJMDMNDQZ-UHFFFAOYSA-N
XLogP1.14
TPSA114.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-(6-morpholin-4-yl-11,11-dioxo-11λ6-thia-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)-4-(trifluoromethyl)pyridin-2-amine with MolForge

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Related Compounds

5-[(5aS)-4-morpholin-4-yl-5,5a,6,7,8,9-hexahydropyrimido[5,4-b]indolizin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 155530040
5-[(9S)-4-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-6-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 118000036
5-[4-(2,6-dimethylmorpholin-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 76807790
5-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 58508292
5-[4-(2,5-dimethylmorpholin-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 76807779
5-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 59507833
5-[7-methyl-6-[(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 146544513
5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine;methane
CID 144743484
2-[1-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidin-4-yl]propan-2-ol
CID 146544500
2-[1-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidin-4-yl]propan-2-ol
CID 146544495
4-(difluoromethyl)-5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)pyridin-2-amine;bis(4-(difluoromethyl)-5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)pyrimidin-2-amine);5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 163794523
5-[7-methyl-4-morpholin-4-yl-6-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 146544501

Frequently Asked Questions

What is the IUPAC name of 5-(6-morpholin-4-yl-11,11-dioxo-11λ6-thia-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-(6-morpholin-4-yl-11,11-dioxo-11λ6-thia-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)-4-(trifluoromethyl)pyridin-2-amine (CID 123201617) is 5-(6-morpholin-4-yl-11,11-dioxo-11λ6-thia-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-(6-morpholin-4-yl-11,11-dioxo-11λ6-thia-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-(6-morpholin-4-yl-11,11-dioxo-11λ6-thia-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)-4-(trifluoromethyl)pyridin-2-amine is Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3c(n2)N2CCS(=O)(=O)CC2C3)cn1.
What is the InChIKey of 5-(6-morpholin-4-yl-11,11-dioxo-11λ6-thia-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is YVTSPCJMDMNDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O3S/c20-19(21,22)14-8-15(23)24-9-13(14)16-25-17(27-1-4-31-5-2-27)12-7-11-10-32(29,30)6-3-28(11)18(12)26-16/h8-9,11H,1-7,10H2,(H2,23,24).
What are the key properties of 5-(6-morpholin-4-yl-11,11-dioxo-11λ6-thia-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)-4-(trifluoromethyl)pyridin-2-amine?
5-(6-morpholin-4-yl-11,11-dioxo-11λ6-thia-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 470.48 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-morpholin-4-yl-11,11-dioxo-11λ6-thia-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 123201617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).