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

C112H117Cl3F2N21O18P3S5 — CID 159959460

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

2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[5-chloro-2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile (PubChem CID 159959460) has the molecular formula C112H117Cl3F2N21O18P3S5 and a molecular weight of 2442.91 g/mol. Its IUPAC name is 2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[5-chloro-2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[5-chloro-2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile
• PubChem CID: 159959460
• Molecular Formula: C112H117Cl3F2N21O18P3S5
• Molecular Weight: 2442.91 g/mol
• Exact Mass: 2439.57
• IUPAC Name: 2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[5-chloro-2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile
• SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1ncc(C#N)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(C#N)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(N(C)c2ccccc2S(=O)(=O)C(C)C)n1.O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
• InChI: InChI=1S/C25H15ClF2N4O2.C23H28ClN4O4PS.C23H26N5O4PS.C23H25N5O4S2.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;1-15(2)34(30,31)21-10-8-7-9-19(21)28(3)22-17(24)14-25-23(27-22)26-18-12-11-16(33(5,6)29)13-20(18)32-4;1-15(2)34(30,31)21-9-7-6-8-19(21)26-22-16(13-24)14-25-23(28-22)27-18-11-10-17(33(4,5)29)12-20(18)32-3;1-15(2)33(29,30)20-11-7-5-9-18(20)26-22-17(13-24)14-25-23(28-22)27-19-10-6-8-12-21(19)34(31,32)16(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);7-15H,1-6H3,(H,25,26,27);6-12,14-15H,1-5H3,(H2,25,26,27,28);5-12,14-16H,1-4H3,(H2,25,26,27,28);4-5,11-12H,6-10H2,1-3H3
• InChIKey: ODDGKQHFAZAIOH-UHFFFAOYSA-N
• XLogP: 21.63
• TPSA: 554.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 38
• Rotatable Bonds: 33
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2442.91
LogP ≤ 5	21.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[5-chloro-2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile (CID 159959460) is 2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[5-chloro-2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile.

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

The canonical SMILES for 2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[5-chloro-2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile is CC(C)S(=O)(=O)c1ccccc1Nc1ncc(C#N)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(C#N)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(N(C)c2ccccc2S(=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 2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[5-chloro-2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile?

The InChIKey is ODDGKQHFAZAIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF2N4O2.C23H28ClN4O4PS.C23H26N5O4PS.C23H25N5O4S2.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;1-15(2)34(30,31)21-10-8-7-9-19(21)28(3)22-17(24)14-25-23(27-22)26-18-12-11-16(33(5,6)29)13-20(18)32-4;1-15(2)34(30,31)21-9-7-6-8-19(21)26-22-16(13-24)14-25-23(28-22)27-18-11-10-17(33(4,5)29)12-20(18)32-3;1-15(2)33(29,30)20-11-7-5-9-18(20)26-22-17(13-24)14-25-23(28-22)27-19-10-6-8-12-21(19)34(31,32)16(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);7-15H,1-6H3,(H,25,26,27);6-12,14-15H,1-5H3,(H2,25,26,27,28);5-12,14-16H,1-4H3,(H2,25,26,27,28);4-5,11-12H,6-10H2,1-3H3.

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

2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[5-chloro-2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile has a molecular weight of 2442.91 g/mol, XLogP of 21.63, 33 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;4-[5-chloro-2-[(4-dimethylphosphoryl-2-methoxyphenyl)methyl]pyrimidin-4-yl]-1,4-thiazinane 1,1-dioxide;2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 159959460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).