2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzenesulfinate;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;propan-2-amine

C100H126Cl4N23O11P4S2- — CID 158107104

About 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzenesulfinate;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;propan-2-amine

2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzenesulfinate;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;propan-2-amine (PubChem CID 158107104) has the molecular formula C100H126Cl4N23O11P4S2- and a molecular weight of 2156.10 g/mol. Its IUPAC name is 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzenesulfinate;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;propan-2-amine.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzenesulfinate;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;propan-2-amine
• PubChem CID: 158107104
• Molecular Formula: C100H126Cl4N23O11P4S2-
• Molecular Weight: 2156.10 g/mol
• Exact Mass: 2152.72
• IUPAC Name: 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzenesulfinate;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;propan-2-amine
• SMILES: CC(C)N.CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)c4c3CCO4)CC2)CC1.COc1cc(N2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.COc1cc(N2CCP(C)(=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.Cc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)[O-])n1
• InChI: InChI=1S/C30H39ClN7O2P.C25H31ClN5O4PS.C23H28ClN6O2P.C19H20ClN4O3PS.C3H9N/c1-36-15-17-37(18-16-36)21-10-13-38(14-11-21)26-9-8-25(28-22(26)12-19-40-28)34-30-32-20-23(31)29(35-30)33-24-6-4-5-7-27(24)41(2,3)39;1-17(2)37(33,34)23-8-6-5-7-21(23)28-24-19(26)16-27-25(30-24)29-20-10-9-18(15-22(20)35-3)31-11-13-36(4,32)14-12-31;1-32-20-14-16(30-12-10-25-11-13-30)8-9-18(20)28-23-26-15-17(24)22(29-23)27-19-6-4-5-7-21(19)33(2,3)31;1-12-10-13(28(2,3)25)8-9-15(12)23-19-21-11-14(20)18(24-19)22-16-6-4-5-7-17(16)29(26)27;1-3(2)4/h4-9,20-21H,10-19H2,1-3H3,(H2,32,33,34,35);5-10,15-17H,11-14H2,1-4H3,(H2,27,28,29,30);4-9,14-15,25H,10-13H2,1-3H3,(H2,26,27,28,29);4-11H,1-3H3,(H,26,27)(H2,21,22,23,24);3H,4H2,1-2H3/p-1
• InChIKey: GKZPZKPUBBUQHN-UHFFFAOYSA-M
• XLogP: 19.69
• TPSA: 423.85 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 28
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2156.10
LogP ≤ 5	19.69
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzenesulfinate;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;propan-2-amine?

The IUPAC name of 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzenesulfinate;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;propan-2-amine (CID 158107104) is 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzenesulfinate;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;propan-2-amine.

What is the SMILES notation for 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzenesulfinate;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;propan-2-amine?

The canonical SMILES for 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzenesulfinate;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;propan-2-amine is CC(C)N.CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)c4c3CCO4)CC2)CC1.COc1cc(N2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.COc1cc(N2CCP(C)(=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.Cc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)[O-])n1.

What is the InChIKey of 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzenesulfinate;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;propan-2-amine?

The InChIKey is GKZPZKPUBBUQHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H39ClN7O2P.C25H31ClN5O4PS.C23H28ClN6O2P.C19H20ClN4O3PS.C3H9N/c1-36-15-17-37(18-16-36)21-10-13-38(14-11-21)26-9-8-25(28-22(26)12-19-40-28)34-30-32-20-23(31)29(35-30)33-24-6-4-5-7-27(24)41(2,3)39;1-17(2)37(33,34)23-8-6-5-7-21(23)28-24-19(26)16-27-25(30-24)29-20-10-9-18(15-22(20)35-3)31-11-13-36(4,32)14-12-31;1-32-20-14-16(30-12-10-25-11-13-30)8-9-18(20)28-23-26-15-17(24)22(29-23)27-19-6-4-5-7-21(19)33(2,3)31;1-12-10-13(28(2,3)25)8-9-15(12)23-19-21-11-14(20)18(24-19)22-16-6-4-5-7-17(16)29(26)27;1-3(2)4/h4-9,20-21H,10-19H2,1-3H3,(H2,32,33,34,35);5-10,15-17H,11-14H2,1-4H3,(H2,27,28,29,30);4-9,14-15,25H,10-13H2,1-3H3,(H2,26,27,28,29);4-11H,1-3H3,(H,26,27)(H2,21,22,23,24);3H,4H2,1-2H3/p-1.

What are the key properties of 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzenesulfinate;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;propan-2-amine?

2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzenesulfinate;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;propan-2-amine has a molecular weight of 2156.10 g/mol, XLogP of 19.69, 28 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]benzenesulfinate;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;propan-2-amine is sourced from PubChem (CID 158107104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).