4-(1-benzothiophen-3-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(1-methylindol-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C64H59F9N11O5P3S2 — CID 158234546

IUPAC4-(1-benzothiophen-3-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(1-methylindol-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3csc4ccccc34)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(S(C)(=O)=O)c3)n2)cc1.Cn1ccc2ccc(-c3nc(Nc4ccc(P(C)(C)=O)cc4)ncc3C(F)(F)F)cc21
InChIInChI=1S/C22H20F3N4OP.C21H22F3N4O3PS.C21H17F3N3OPS/c1-29-11-10-14-4-5-15(12-19(14)29)20-18(22(23,24)25)13-26-21(28-20)27-16-6-8-17(9-7-16)31(2,3)30;1-32(2,29)16-9-7-15(8-10-16)27-20-26-13-18(21(22,23)24)19(28-20)25-12-14-5-4-6-17(11-14)33(3,30)31;1-29(2,28)14-9-7-13(8-10-14)26-20-25-11-17(21(22,23)24)19(27-20)16-12-30-18-6-4-3-5-15(16)18/h4-13H,1-3H3,(H,26,27,28);4-11,13H,12H2,1-3H3,(H2,25,26,27,28);3-12H,1-2H3,(H,25,26,27)
InChIKeyGEUMCHUDZIRQPV-UHFFFAOYSA-N
MW1390.29 g/mol
LogP16.52
Rot. Bonds15

About 4-(1-benzothiophen-3-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(1-methylindol-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-(1-benzothiophen-3-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(1-methylindol-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 158234546) has the molecular formula C64H59F9N11O5P3S2 and a molecular weight of 1390.29 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(1-methylindol-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-(1-benzothiophen-3-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(1-methylindol-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID158234546
Molecular FormulaC64H59F9N11O5P3S2
Molecular Weight1390.29 g/mol
Exact Mass1389.32
IUPAC Name4-(1-benzothiophen-3-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(1-methylindol-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3csc4ccccc34)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(S(C)(=O)=O)c3)n2)cc1.Cn1ccc2ccc(-c3nc(Nc4ccc(P(C)(C)=O)cc4)ncc3C(F)(F)F)cc21
InChIInChI=1S/C22H20F3N4OP.C21H22F3N4O3PS.C21H17F3N3OPS/c1-29-11-10-14-4-5-15(12-19(14)29)20-18(22(23,24)25)13-26-21(28-20)27-16-6-8-17(9-7-16)31(2,3)30;1-32(2,29)16-9-7-15(8-10-16)27-20-26-13-18(21(22,23)24)19(28-20)25-12-14-5-4-6-17(11-14)33(3,30)31;1-29(2,28)14-9-7-13(8-10-14)26-20-25-11-17(21(22,23)24)19(27-20)16-12-30-18-6-4-3-5-15(16)18/h4-13H,1-3H3,(H,26,27,28);4-11,13H,12H2,1-3H3,(H2,25,26,27,28);3-12H,1-2H3,(H,25,26,27)
InChIKeyGEUMCHUDZIRQPV-UHFFFAOYSA-N
XLogP16.52
TPSA215.74 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001390.29
LogP ≤ 516.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-(1-benzothiophen-3-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(1-methylindol-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-[1-benzyl-2-[2-dimethylphosphoryl-5-[[4-(thiophen-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146369217
4-N-(1-benzylpiperidin-4-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 158251146
2-N-(4-dimethylphosphorylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-phenylethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 158592535
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
3-[(1Z)-buta-1,3-dienyl]-1-[4-phenyl-6-[2-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]sulfanylphenyl]-1,3,5-triazin-2-yl]indole;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,4a-dihydrodibenzothiophen-3-yl]-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 157961445

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(1-methylindol-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-(1-benzothiophen-3-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(1-methylindol-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 158234546) is 4-(1-benzothiophen-3-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(1-methylindol-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-(1-benzothiophen-3-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(1-methylindol-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-(1-benzothiophen-3-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(1-methylindol-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3csc4ccccc34)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(S(C)(=O)=O)c3)n2)cc1.Cn1ccc2ccc(-c3nc(Nc4ccc(P(C)(C)=O)cc4)ncc3C(F)(F)F)cc21.
What is the InChIKey of 4-(1-benzothiophen-3-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(1-methylindol-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is GEUMCHUDZIRQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N4OP.C21H22F3N4O3PS.C21H17F3N3OPS/c1-29-11-10-14-4-5-15(12-19(14)29)20-18(22(23,24)25)13-26-21(28-20)27-16-6-8-17(9-7-16)31(2,3)30;1-32(2,29)16-9-7-15(8-10-16)27-20-26-13-18(21(22,23)24)19(28-20)25-12-14-5-4-6-17(11-14)33(3,30)31;1-29(2,28)14-9-7-13(8-10-14)26-20-25-11-17(21(22,23)24)19(27-20)16-12-30-18-6-4-3-5-15(16)18/h4-13H,1-3H3,(H,26,27,28);4-11,13H,12H2,1-3H3,(H2,25,26,27,28);3-12H,1-2H3,(H,25,26,27).
What are the key properties of 4-(1-benzothiophen-3-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(1-methylindol-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-(1-benzothiophen-3-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(1-methylindol-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 1390.29 g/mol, XLogP of 16.52, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-3-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;N-(4-dimethylphosphorylphenyl)-4-(1-methylindol-6-yl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphorylphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 158234546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).