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

C62H63F9N13O3P3S — CID 158592535

IUPAC2-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
SMILESCP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCCc3c[nH]c4ccccc34)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCCc3ccccc3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccs3)n2)cc1
InChIInChI=1S/C23H23F3N5OP.C21H22F3N4OP.C18H18F3N4OPS/c1-33(2,32)17-9-7-16(8-10-17)30-22-29-14-19(23(24,25)26)21(31-22)27-12-11-15-13-28-20-6-4-3-5-18(15)20;1-30(2,29)17-10-8-16(9-11-17)27-20-26-14-18(21(22,23)24)19(28-20)25-13-12-15-6-4-3-5-7-15;1-27(2,26)13-7-5-12(6-8-13)24-17-23-11-15(18(19,20)21)16(25-17)22-10-14-4-3-9-28-14/h3-10,13-14,28H,11-12H2,1-2H3,(H2,27,29,30,31);3-11,14H,12-13H2,1-2H3,(H2,25,26,27,28);3-9,11H,10H2,1-2H3,(H2,22,23,24,25)
InChIKeyHUPRYLICJQFPKK-UHFFFAOYSA-N
MW1334.24 g/mol
LogP15.93
Rot. Bonds20

About 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

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 (PubChem CID 158592535) has the molecular formula C62H63F9N13O3P3S and a molecular weight of 1334.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158592535
Molecular FormulaC62H63F9N13O3P3S
Molecular Weight1334.24 g/mol
Exact Mass1333.40
IUPAC Name2-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
SMILESCP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCCc3c[nH]c4ccccc34)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCCc3ccccc3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccs3)n2)cc1
InChIInChI=1S/C23H23F3N5OP.C21H22F3N4OP.C18H18F3N4OPS/c1-33(2,32)17-9-7-16(8-10-17)30-22-29-14-19(23(24,25)26)21(31-22)27-12-11-15-13-28-20-6-4-3-5-18(15)20;1-30(2,29)17-10-8-16(9-11-17)27-20-26-14-18(21(22,23)24)19(28-20)25-13-12-15-6-4-3-5-7-15;1-27(2,26)13-7-5-12(6-8-13)24-17-23-11-15(18(19,20)21)16(25-17)22-10-14-4-3-9-28-14/h3-10,13-14,28H,11-12H2,1-2H3,(H2,27,29,30,31);3-11,14H,12-13H2,1-2H3,(H2,25,26,27,28);3-9,11H,10H2,1-2H3,(H2,22,23,24,25)
InChIKeyHUPRYLICJQFPKK-UHFFFAOYSA-N
XLogP15.93
TPSA216.52 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001334.24
LogP ≤ 515.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
CID 177381337
4-(7-diethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
CID 177381341
4-[7-dimethylphosphoryl-5-(trifluoromethyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
CID 177381345
4-(7-dimethylphosphoryl-5-fluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
CID 177381346
4-(7-dimethylphosphoryl-4-fluoro-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
CID 177381347
4-(7-dimethylphosphoryl-1H-indol-3-yl)-6-methyl-N-[(3S)-piperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
CID 177381348
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,6R)-6-methylpiperidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
CID 177381349
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S,5R)-5-methylpyrrolidin-3-yl]thieno[3,2-d]pyrimidin-2-amine
CID 177381350
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3-methylazetidin-3-yl)methyl]thieno[3,2-d]pyrimidin-2-amine
CID 177381351
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-(pyrrolidin-3-ylmethyl)thieno[3,2-d]pyrimidin-2-amine
CID 177381352
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(4-fluoropiperidin-4-yl)methyl]thieno[3,2-d]pyrimidin-2-amine
CID 177381353
4-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)thieno[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 177381354

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCCc3c[nH]c4ccccc34)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCCc3ccccc3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccs3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is HUPRYLICJQFPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N5OP.C21H22F3N4OP.C18H18F3N4OPS/c1-33(2,32)17-9-7-16(8-10-17)30-22-29-14-19(23(24,25)26)21(31-22)27-12-11-15-13-28-20-6-4-3-5-18(15)20;1-30(2,29)17-10-8-16(9-11-17)27-20-26-14-18(21(22,23)24)19(28-20)25-13-12-15-6-4-3-5-7-15;1-27(2,26)13-7-5-12(6-8-13)24-17-23-11-15(18(19,20)21)16(25-17)22-10-14-4-3-9-28-14/h3-10,13-14,28H,11-12H2,1-2H3,(H2,27,29,30,31);3-11,14H,12-13H2,1-2H3,(H2,25,26,27,28);3-9,11H,10H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 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?
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 has a molecular weight of 1334.24 g/mol, XLogP of 15.93, 20 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158592535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).