4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[2-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine

C69H65F12N14O5P3S2 — CID 161240001

IUPAC4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[2-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine
SMILESCP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCCc3ccc(S(N)(=O)=O)cc3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4c(cnn4Cc4ccccc4)c3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(SCc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C27H24F3N6OP.C21H18F6N3OPS.C21H23F3N5O3PS/c1-38(2,37)22-11-8-20(9-12-22)34-26-31-16-23(27(28,29)30)25(35-26)33-21-10-13-24-19(14-21)15-32-36(24)17-18-6-4-3-5-7-18;1-32(2,31)16-8-6-15(7-9-16)29-19-28-11-17(21(25,26)27)18(30-19)33-12-13-4-3-5-14(10-13)20(22,23)24;1-33(2,30)16-7-5-15(6-8-16)28-20-27-13-18(21(22,23)24)19(29-20)26-12-11-14-3-9-17(10-4-14)34(25,31)32/h3-16H,17H2,1-2H3,(H2,31,33,34,35);3-11H,12H2,1-2H3,(H,28,29,30);3-10,13H,11-12H2,1-2H3,(H2,25,31,32)(H2,26,27,28,29)
InChIKeyUZWFZFGONBMMIX-UHFFFAOYSA-N
MW1555.40 g/mol
LogP17.22
Rot. Bonds21

About 4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[2-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine

4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[2-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine (PubChem CID 161240001) has the molecular formula C69H65F12N14O5P3S2 and a molecular weight of 1555.40 g/mol. Its IUPAC name is 4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[2-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[2-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine
PubChem CID161240001
Molecular FormulaC69H65F12N14O5P3S2
Molecular Weight1555.40 g/mol
Exact Mass1554.37
IUPAC Name4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[2-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine
SMILESCP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCCc3ccc(S(N)(=O)=O)cc3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4c(cnn4Cc4ccccc4)c3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(SCc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C27H24F3N6OP.C21H18F6N3OPS.C21H23F3N5O3PS/c1-38(2,37)22-11-8-20(9-12-22)34-26-31-16-23(27(28,29)30)25(35-26)33-21-10-13-24-19(14-21)15-32-36(24)17-18-6-4-3-5-7-18;1-32(2,31)16-8-6-15(7-9-16)29-19-28-11-17(21(25,26)27)18(30-19)33-12-13-4-3-5-14(10-13)20(22,23)24;1-33(2,30)16-7-5-15(6-8-16)28-20-27-13-18(21(22,23)24)19(29-20)26-12-11-14-3-9-17(10-4-14)34(25,31)32/h3-16H,17H2,1-2H3,(H2,31,33,34,35);3-11H,12H2,1-2H3,(H,28,29,30);3-10,13H,11-12H2,1-2H3,(H2,25,31,32)(H2,26,27,28,29)
InChIKeyUZWFZFGONBMMIX-UHFFFAOYSA-N
XLogP17.22
TPSA266.68 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001555.40
LogP ≤ 517.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[2-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[2-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine?
The IUPAC name of 4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[2-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine (CID 161240001) is 4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[2-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine.
What is the SMILES notation for 4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[2-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine?
The canonical SMILES for 4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[2-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine is CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCCc3ccc(S(N)(=O)=O)cc3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4c(cnn4Cc4ccccc4)c3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(SCc3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[2-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine?
The InChIKey is UZWFZFGONBMMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N6OP.C21H18F6N3OPS.C21H23F3N5O3PS/c1-38(2,37)22-11-8-20(9-12-22)34-26-31-16-23(27(28,29)30)25(35-26)33-21-10-13-24-19(14-21)15-32-36(24)17-18-6-4-3-5-7-18;1-32(2,31)16-8-6-15(7-9-16)29-19-28-11-17(21(25,26)27)18(30-19)33-12-13-4-3-5-14(10-13)20(22,23)24;1-33(2,30)16-7-5-15(6-8-16)28-20-27-13-18(21(22,23)24)19(29-20)26-12-11-14-3-9-17(10-4-14)34(25,31)32/h3-16H,17H2,1-2H3,(H2,31,33,34,35);3-11H,12H2,1-2H3,(H,28,29,30);3-10,13H,11-12H2,1-2H3,(H2,25,31,32)(H2,26,27,28,29).
What are the key properties of 4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[2-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine?
4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[2-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine has a molecular weight of 1555.40 g/mol, XLogP of 17.22, 21 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-benzylindazol-5-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-[2-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-2-amine is sourced from PubChem (CID 161240001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).