2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)pyridine-2,4-diamine

C24H27F3N3O4PS — CID 154377395

IUPAC2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)pyridine-2,4-diamine
SMILESCOc1cc(P(C)(C)=O)ccc1Nc1nccc(Nc2ccccc2S(=O)(=O)C(C)C)c1C(F)(F)F
InChIInChI=1S/C24H27F3N3O4PS/c1-15(2)36(32,33)21-9-7-6-8-18(21)29-19-12-13-28-23(22(19)24(25,26)27)30-17-11-10-16(35(4,5)31)14-20(17)34-3/h6-15H,1-5H3,(H2,28,29,30)
InChIKeyOALXXEYKYKEYKD-UHFFFAOYSA-N
MW541.53 g/mol
LogP6.03
Rot. Bonds8

About 2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)pyridine-2,4-diamine

2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)pyridine-2,4-diamine (PubChem CID 154377395) has the molecular formula C24H27F3N3O4PS and a molecular weight of 541.53 g/mol. Its IUPAC name is 2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)pyridine-2,4-diamine
PubChem CID154377395
Molecular FormulaC24H27F3N3O4PS
Molecular Weight541.53 g/mol
Exact Mass541.14
IUPAC Name2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)pyridine-2,4-diamine
SMILESCOc1cc(P(C)(C)=O)ccc1Nc1nccc(Nc2ccccc2S(=O)(=O)C(C)C)c1C(F)(F)F
InChIInChI=1S/C24H27F3N3O4PS/c1-15(2)36(32,33)21-9-7-6-8-18(21)29-19-12-13-28-23(22(19)24(25,26)27)30-17-11-10-16(35(4,5)31)14-20(17)34-3/h6-15H,1-5H3,(H2,28,29,30)
InChIKeyOALXXEYKYKEYKD-UHFFFAOYSA-N
XLogP6.03
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.53
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyridine-2,4-diamine
CID 67053387
2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidin-4-amine
CID 118297993
CID 88854431
CID 88854431
6-chloro-3-N-(4-dimethylphosphoryl-2-fluorophenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine
CID 86668833
6-chloro-3-N-(4-dimethylphosphoryl-2-ethylphenyl)-5-N-(2-propan-2-ylsulfonylphenyl)-1,2,4-triazine-3,5-diamine
CID 86668830
2-N-(6-dimethylphosphoryl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyridine-2,4-diamine
CID 155179951
5-(difluoromethoxy)-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129120336
2-N-(6-dimethylphosphoryl-4-ethyl-2-methoxy-3-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 143900180
4-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrido[2,3-d]pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 160727209
N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(dimethylamino)acetamide
CID 145195384
2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 121320413
5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 59737627

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)pyridine-2,4-diamine?
The IUPAC name of 2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)pyridine-2,4-diamine (CID 154377395) is 2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)pyridine-2,4-diamine.
What is the SMILES notation for 2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)pyridine-2,4-diamine?
The canonical SMILES for 2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)pyridine-2,4-diamine is COc1cc(P(C)(C)=O)ccc1Nc1nccc(Nc2ccccc2S(=O)(=O)C(C)C)c1C(F)(F)F.
What is the InChIKey of 2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)pyridine-2,4-diamine?
The InChIKey is OALXXEYKYKEYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N3O4PS/c1-15(2)36(32,33)21-9-7-6-8-18(21)29-19-12-13-28-23(22(19)24(25,26)27)30-17-11-10-16(35(4,5)31)14-20(17)34-3/h6-15H,1-5H3,(H2,28,29,30).
What are the key properties of 2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)pyridine-2,4-diamine?
2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)pyridine-2,4-diamine has a molecular weight of 541.53 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-3-(trifluoromethyl)pyridine-2,4-diamine is sourced from PubChem (CID 154377395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).