5-chloro-2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;4-[5-chloro-2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C87H89Cl4F2N15O14P2S4 — CID 161456060

About 5-chloro-2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;4-[5-chloro-2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;4-[5-chloro-2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 161456060) has the molecular formula C87H89Cl4F2N15O14P2S4 and a molecular weight of 1938.78 g/mol. Its IUPAC name is 5-chloro-2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;4-[5-chloro-2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;4-[5-chloro-2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 161456060
• Molecular Formula: C87H89Cl4F2N15O14P2S4
• Molecular Weight: 1938.78 g/mol
• Exact Mass: 1935.38
• IUPAC Name: 5-chloro-2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;4-[5-chloro-2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P(C)(C)=O)ccc1Cc1ncc(Cl)c(N2CCS(=O)(=O)CC2)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
• InChI: InChI=1S/C25H15ClF2N4O2.C22H26ClN4O4PS.C22H25ClN4O4S2.C18H23ClN3O4PS/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34;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;1-14(2)32(28,29)19-11-7-5-9-17(19)25-21-16(23)13-24-22(27-21)26-18-10-6-8-12-20(18)33(30,31)15(3)4;1-26-16-11-14(27(2,3)23)5-4-13(16)10-17-20-12-15(19)18(21-17)22-6-8-28(24,25)9-7-22/h1-10,12H,11H2,(H,33,34)(H,30,31,32);6-14H,1-5H3,(H2,24,25,26,27);5-15H,1-4H3,(H2,24,25,26,27);4-5,11-12H,6-10H2,1-3H3
• InChIKey: WBDZCGUCJJHZJZ-UHFFFAOYSA-N
• XLogP: 18.12
• TPSA: 405.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1938.78
LogP ≤ 5	18.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;4-[5-chloro-2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;4-[5-chloro-2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 161456060) is 5-chloro-2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;4-[5-chloro-2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;4-[5-chloro-2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;4-[5-chloro-2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P(C)(C)=O)ccc1Cc1ncc(Cl)c(N2CCS(=O)(=O)CC2)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1.

What is the InChIKey of 5-chloro-2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;4-[5-chloro-2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is WBDZCGUCJJHZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF2N4O2.C22H26ClN4O4PS.C22H25ClN4O4S2.C18H23ClN3O4PS/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34;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;1-14(2)32(28,29)19-11-7-5-9-17(19)25-21-16(23)13-24-22(27-21)26-18-10-6-8-12-20(18)33(30,31)15(3)4;1-26-16-11-14(27(2,3)23)5-4-13(16)10-17-20-12-15(19)18(21-17)22-6-8-28(24,25)9-7-22/h1-10,12H,11H2,(H,33,34)(H,30,31,32);6-14H,1-5H3,(H2,24,25,26,27);5-15H,1-4H3,(H2,24,25,26,27);4-5,11-12H,6-10H2,1-3H3.

What are the key properties of 5-chloro-2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;4-[5-chloro-2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

5-chloro-2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;4-[5-chloro-2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 1938.78 g/mol, XLogP of 18.12, 25 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N,4-N-bis(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;4-[5-chloro-2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 161456060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).