2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinate;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methylpiperazine — IUPAC name, SMILES, InChIKey & properties

Name: 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinate;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methylpiperazine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinate;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methylpiperazine

2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinate;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methylpiperazine (PubChem CID 157314965) has the molecular formula C66H73Cl2F6N15O7P3S- and a molecular weight of 1498.29 g/mol. Its IUPAC name is 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinate;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methylpiperazine.

Molecular Properties

Compound Name	2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinate;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methylpiperazine
PubChem CID	157314965
Molecular Formula	C66H73Cl2F6N15O7P3S-
Molecular Weight	1498.29 g/mol
Exact Mass	1496.40
IUPAC Name	2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinate;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methylpiperazine
SMILES	CN1CCNCC1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)[O-])n1.CP(C)(=O)c1ccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(Cl)c3)n2)cc1
InChI	InChI=1S/C23H25F3N5O2P.C19H17ClF3N4OP.C19H20ClN4O4PS.C5H12N2/c1-34(2,32)19-9-5-16(6-10-19)28-21-20(23(24,25)26)15-27-22(30-21)29-17-3-7-18(8-4-17)31-11-13-33-14-12-31;1-29(2,28)15-8-6-13(7-9-15)26-18-24-11-16(19(21,22)23)17(27-18)25-14-5-3-4-12(20)10-14;1-28-16-10-12(29(2,3)25)8-9-14(16)23-19-21-11-13(20)18(24-19)22-15-6-4-5-7-17(15)30(26)27;1-7-4-2-6-3-5-7/h3-10,15H,11-14H2,1-2H3,(H2,27,28,29,30);3-11H,1-2H3,(H2,24,25,26,27);4-11H,1-3H3,(H,26,27)(H2,21,22,23,24);6H,2-5H2,1H3/p-1
InChIKey	QOPOEJQMPXMCRF-UHFFFAOYSA-M
XLogP	14.58
TPSA	277.83 Å²
H-Bond Donors	7
H-Bond Acceptors	22
Rotatable Bonds	18
Heavy Atoms	100
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1498.29
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinate;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinate;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methylpiperazine?

The IUPAC name of 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinate;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methylpiperazine (CID 157314965) is 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinate;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methylpiperazine.

What is the SMILES notation for 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinate;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methylpiperazine?

The canonical SMILES for 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinate;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methylpiperazine is CN1CCNCC1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)[O-])n1.CP(C)(=O)c1ccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(Cl)c3)n2)cc1.

What is the InChIKey of 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinate;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methylpiperazine?

The InChIKey is QOPOEJQMPXMCRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25F3N5O2P.C19H17ClF3N4OP.C19H20ClN4O4PS.C5H12N2/c1-34(2,32)19-9-5-16(6-10-19)28-21-20(23(24,25)26)15-27-22(30-21)29-17-3-7-18(8-4-17)31-11-13-33-14-12-31;1-29(2,28)15-8-6-13(7-9-15)26-18-24-11-16(19(21,22)23)17(27-18)25-14-5-3-4-12(20)10-14;1-28-16-10-12(29(2,3)25)8-9-14(16)23-19-21-11-13(20)18(24-19)22-15-6-4-5-7-17(15)30(26)27;1-7-4-2-6-3-5-7/h3-10,15H,11-14H2,1-2H3,(H2,27,28,29,30);3-11H,1-2H3,(H2,24,25,26,27);4-11H,1-3H3,(H,26,27)(H2,21,22,23,24);6H,2-5H2,1H3/p-1.

What are the key properties of 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinate;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methylpiperazine?

Where does this data come from?

All data for 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzenesulfinate;4-N-(3-chlorophenyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-(4-dimethylphosphorylphenyl)-2-N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methylpiperazine is sourced from PubChem (CID 157314965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).