2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-methylpropanoic acid

C23H26ClN4O4P — CID 155151205

IUPAC2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-methylpropanoic acid
SMILESCOc1cc(C(C)(C)C(=O)O)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C23H26ClN4O4P/c1-23(2,21(29)30)14-10-11-16(18(12-14)32-3)27-22-25-13-15(24)20(28-22)26-17-8-6-7-9-19(17)33(4,5)31/h6-13H,1-5H3,(H,29,30)(H2,25,26,27,28)
InChIKeyFDEZIDUCXZNRIC-UHFFFAOYSA-N
MW488.91 g/mol
LogP5.24
Rot. Bonds8

About 2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-methylpropanoic acid

2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-methylpropanoic acid (PubChem CID 155151205) has the molecular formula C23H26ClN4O4P and a molecular weight of 488.91 g/mol. Its IUPAC name is 2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-methylpropanoic acid
PubChem CID155151205
Molecular FormulaC23H26ClN4O4P
Molecular Weight488.91 g/mol
Exact Mass488.14
IUPAC Name2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-methylpropanoic acid
SMILESCOc1cc(C(C)(C)C(=O)O)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C23H26ClN4O4P/c1-23(2,21(29)30)14-10-11-16(18(12-14)32-3)27-22-25-13-15(24)20(28-22)26-17-8-6-7-9-19(17)33(4,5)31/h6-13H,1-5H3,(H,29,30)(H2,25,26,27,28)
InChIKeyFDEZIDUCXZNRIC-UHFFFAOYSA-N
XLogP5.24
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.91
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-methylpropanoic acid with MolForge

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Related Compounds

[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-4-ylmethanone
CID 177118027
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 56965976
(E)-3-chloro-N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide
CID 118129355
2-N-(5-amino-4-but-1-ynyl-2-methoxyphenyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 90066353
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
CID 70977785
4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide
CID 166150099
N-[[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]methyl]prop-2-enamide
CID 89261735
N-[2-(2-aminoethyl)-5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 89182819
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-[[ethenyl(methyl)phosphoryl]methyl]-2-methoxyphenyl]pyrimidine-2,4-diamine
CID 89261726
tert-butyl 4-[1-[2-acetyl-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 167273696
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 168750523
5-chloro-2-N-[8-(dimethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 134564287

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-methylpropanoic acid (CID 155151205) is 2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-methylpropanoic acid is COc1cc(C(C)(C)C(=O)O)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.
What is the InChIKey of 2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-methylpropanoic acid?
The InChIKey is FDEZIDUCXZNRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN4O4P/c1-23(2,21(29)30)14-10-11-16(18(12-14)32-3)27-22-25-13-15(24)20(28-22)26-17-8-6-7-9-19(17)33(4,5)31/h6-13H,1-5H3,(H,29,30)(H2,25,26,27,28).
What are the key properties of 2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-methylpropanoic acid?
2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-methylpropanoic acid has a molecular weight of 488.91 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 155151205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).