4-[[[5-amino-8-chloro-1-(2,6-difluorophenyl)-3H-2-benzazepin-4-yl]methylideneamino]methylamino]benzoic acid;2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;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

C112H121Cl3F2N21O18P3S5 — CID 158247831

About 4-[[[5-amino-8-chloro-1-(2,6-difluorophenyl)-3H-2-benzazepin-4-yl]methylideneamino]methylamino]benzoic acid;2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;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

4-[[[5-amino-8-chloro-1-(2,6-difluorophenyl)-3H-2-benzazepin-4-yl]methylideneamino]methylamino]benzoic acid;2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;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 158247831) has the molecular formula C112H121Cl3F2N21O18P3S5 and a molecular weight of 2446.94 g/mol. Its IUPAC name is 4-[[[5-amino-8-chloro-1-(2,6-difluorophenyl)-3H-2-benzazepin-4-yl]methylideneamino]methylamino]benzoic acid;2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;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: 4-[[[5-amino-8-chloro-1-(2,6-difluorophenyl)-3H-2-benzazepin-4-yl]methylideneamino]methylamino]benzoic acid;2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;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: 158247831
• Molecular Formula: C112H121Cl3F2N21O18P3S5
• Molecular Weight: 2446.94 g/mol
• Exact Mass: 2443.60
• IUPAC Name: 4-[[[5-amino-8-chloro-1-(2,6-difluorophenyl)-3H-2-benzazepin-4-yl]methylideneamino]methylamino]benzoic acid;2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;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.NC1=C(C=NCNc2ccc(C(=O)O)cc2)CN=C(c2c(F)cccc2F)c2cc(Cl)ccc21
• InChI: InChI=1S/C25H19ClF2N4O2.C23H28ClN4O4PS.C23H26N5O4PS.C23H25N5O4S2.C18H23ClN3O4PS/c26-16-6-9-18-19(10-16)24(22-20(27)2-1-3-21(22)28)31-12-15(23(18)29)11-30-13-32-17-7-4-14(5-8-17)25(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/h1-11,32H,12-13,29H2,(H,33,34);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: GGIORXLQKFOTTE-UHFFFAOYSA-N
• XLogP: 20.74
• TPSA: 567.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 35
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2446.94
LogP ≤ 5	20.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-amino-8-chloro-1-(2,6-difluorophenyl)-3H-2-benzazepin-4-yl]methylideneamino]methylamino]benzoic acid;2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;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 4-[[[5-amino-8-chloro-1-(2,6-difluorophenyl)-3H-2-benzazepin-4-yl]methylideneamino]methylamino]benzoic acid;2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;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 158247831) is 4-[[[5-amino-8-chloro-1-(2,6-difluorophenyl)-3H-2-benzazepin-4-yl]methylideneamino]methylamino]benzoic acid;2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;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 4-[[[5-amino-8-chloro-1-(2,6-difluorophenyl)-3H-2-benzazepin-4-yl]methylideneamino]methylamino]benzoic acid;2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;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 4-[[[5-amino-8-chloro-1-(2,6-difluorophenyl)-3H-2-benzazepin-4-yl]methylideneamino]methylamino]benzoic acid;2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;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.NC1=C(C=NCNc2ccc(C(=O)O)cc2)CN=C(c2c(F)cccc2F)c2cc(Cl)ccc21.

What is the InChIKey of 4-[[[5-amino-8-chloro-1-(2,6-difluorophenyl)-3H-2-benzazepin-4-yl]methylideneamino]methylamino]benzoic acid;2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;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 GGIORXLQKFOTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF2N4O2.C23H28ClN4O4PS.C23H26N5O4PS.C23H25N5O4S2.C18H23ClN3O4PS/c26-16-6-9-18-19(10-16)24(22-20(27)2-1-3-21(22)28)31-12-15(23(18)29)11-30-13-32-17-7-4-14(5-8-17)25(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/h1-11,32H,12-13,29H2,(H,33,34);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 4-[[[5-amino-8-chloro-1-(2,6-difluorophenyl)-3H-2-benzazepin-4-yl]methylideneamino]methylamino]benzoic acid;2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;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?

4-[[[5-amino-8-chloro-1-(2,6-difluorophenyl)-3H-2-benzazepin-4-yl]methylideneamino]methylamino]benzoic acid;2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;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 2446.94 g/mol, XLogP of 20.74, 35 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-amino-8-chloro-1-(2,6-difluorophenyl)-3H-2-benzazepin-4-yl]methylideneamino]methylamino]benzoic acid;2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;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 158247831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).