4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C66H79ClN13O12P3S3 — CID 161000412

About 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 161000412) has the molecular formula C66H79ClN13O12P3S3 and a molecular weight of 1471.01 g/mol. Its IUPAC name is 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 161000412
• Molecular Formula: C66H79ClN13O12P3S3
• Molecular Weight: 1471.01 g/mol
• Exact Mass: 1469.40
• IUPAC Name: 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1ccnc(Nc2ccc(P(C)(C)=O)cc2)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(N)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.Cc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccc(C(=O)O)cc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C23H26ClN4O5PS.C22H28N5O4PS.C21H25N4O3PS/c1-13(2)35(32,33)20-11-15(22(29)30)6-8-19(20)26-21-17(24)12-25-23(28-21)27-18-9-7-16(10-14(18)3)34(4,5)31;1-14(2)33(29,30)20-9-7-6-8-18(20)25-21-16(23)13-24-22(27-21)26-17-11-10-15(32(4,5)28)12-19(17)31-3;1-15(2)30(27,28)19-8-6-5-7-18(19)24-20-13-14-22-21(25-20)23-16-9-11-17(12-10-16)29(3,4)26/h6-13H,1-5H3,(H,29,30)(H2,25,26,27,28);6-14H,23H2,1-5H3,(H2,24,25,26,27);5-15H,1-4H3,(H2,22,23,24,25)
• InChIKey: TVUJYCIGGKYHHY-UHFFFAOYSA-N
• XLogP: 13.43
• TPSA: 375.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1471.01
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 161000412) is 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1ccnc(Nc2ccc(P(C)(C)=O)cc2)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(N)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.Cc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccc(C(=O)O)cc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is TVUJYCIGGKYHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN4O5PS.C22H28N5O4PS.C21H25N4O3PS/c1-13(2)35(32,33)20-11-15(22(29)30)6-8-19(20)26-21-17(24)12-25-23(28-21)27-18-9-7-16(10-14(18)3)34(4,5)31;1-14(2)33(29,30)20-9-7-6-8-18(20)25-21-16(23)13-24-22(27-21)26-17-11-10-15(32(4,5)28)12-19(17)31-3;1-15(2)30(27,28)19-8-6-5-7-18(19)24-20-13-14-22-21(25-20)23-16-9-11-17(12-10-16)29(3,4)26/h6-13H,1-5H3,(H,29,30)(H2,25,26,27,28);6-14H,23H2,1-5H3,(H2,24,25,26,27);5-15H,1-4H3,(H2,22,23,24,25).

What are the key properties of 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 1471.01 g/mol, XLogP of 13.43, 23 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-propan-2-ylsulfonylbenzoic acid;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,5-triamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 161000412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).