4-[[[5-amino-8-chloro-1-(2,6-difluorophenyl)-3H-2-benzazepin-4-yl]methylideneamino]methylamino]benzoic acid;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-one

C81H92Cl2F2N14O9P2S — CID 160829983

About 4-[[[5-amino-8-chloro-1-(2,6-difluorophenyl)-3H-2-benzazepin-4-yl]methylideneamino]methylamino]benzoic acid;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-one

4-[[[5-amino-8-chloro-1-(2,6-difluorophenyl)-3H-2-benzazepin-4-yl]methylideneamino]methylamino]benzoic acid;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 160829983) has the molecular formula C81H92Cl2F2N14O9P2S and a molecular weight of 1608.63 g/mol. Its IUPAC name is 4-[[[5-amino-8-chloro-1-(2,6-difluorophenyl)-3H-2-benzazepin-4-yl]methylideneamino]methylamino]benzoic acid;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[[[5-amino-8-chloro-1-(2,6-difluorophenyl)-3H-2-benzazepin-4-yl]methylideneamino]methylamino]benzoic acid;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 160829983
• Molecular Formula: C81H92Cl2F2N14O9P2S
• Molecular Weight: 1608.63 g/mol
• Exact Mass: 1606.57
• IUPAC Name: 4-[[[5-amino-8-chloro-1-(2,6-difluorophenyl)-3H-2-benzazepin-4-yl]methylideneamino]methylamino]benzoic acid;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CCc1nc(Cc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)nc(Nc2ccccc2P(C)(C)=O)c1Cl.COc1cc(P(C)(C)=O)ccc1NC1=NC2C(=CN1)CC(=O)N2c1ccccc1S(=O)(=O)C(C)C.NC1=C(C=NCNc2ccc(C(=O)O)cc2)CN=C(c2c(F)cccc2F)c2cc(Cl)ccc21
• InChI: InChI=1S/C32H44ClN6O2P.C25H19ClF2N4O2.C24H29N4O5PS/c1-6-26-31(33)32(35-27-9-7-8-10-29(27)42(4,5)40)36-30(34-26)21-23-11-12-25(22-28(23)41-3)38-15-13-24(14-16-38)39-19-17-37(2)18-20-39;26-16-6-9-18-19(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)35(31,32)21-9-7-6-8-19(21)28-22(29)12-16-14-25-24(27-23(16)28)26-18-11-10-17(34(4,5)30)13-20(18)33-3/h7-12,22,24H,6,13-21H2,1-5H3,(H,34,35,36);1-11,32H,12-13,29H2,(H,33,34);6-11,13-15,23H,12H2,1-5H3,(H2,25,26,27)
• InChIKey: SGRCUYORMBLZNV-UHFFFAOYSA-N
• XLogP: 13.62
• TPSA: 291.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1608.63
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-[[[5-amino-8-chloro-1-(2,6-difluorophenyl)-3H-2-benzazepin-4-yl]methylideneamino]methylamino]benzoic acid;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-one (CID 160829983) is 4-[[[5-amino-8-chloro-1-(2,6-difluorophenyl)-3H-2-benzazepin-4-yl]methylideneamino]methylamino]benzoic acid;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-[[[5-amino-8-chloro-1-(2,6-difluorophenyl)-3H-2-benzazepin-4-yl]methylideneamino]methylamino]benzoic acid;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-[[[5-amino-8-chloro-1-(2,6-difluorophenyl)-3H-2-benzazepin-4-yl]methylideneamino]methylamino]benzoic acid;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-one is CCc1nc(Cc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)nc(Nc2ccccc2P(C)(C)=O)c1Cl.COc1cc(P(C)(C)=O)ccc1NC1=NC2C(=CN1)CC(=O)N2c1ccccc1S(=O)(=O)C(C)C.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;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is SGRCUYORMBLZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44ClN6O2P.C25H19ClF2N4O2.C24H29N4O5PS/c1-6-26-31(33)32(35-27-9-7-8-10-29(27)42(4,5)40)36-30(34-26)21-23-11-12-25(22-28(23)41-3)38-15-13-24(14-16-38)39-19-17-37(2)18-20-39;26-16-6-9-18-19(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)35(31,32)21-9-7-6-8-19(21)28-22(29)12-16-14-25-24(27-23(16)28)26-18-11-10-17(34(4,5)30)13-20(18)33-3/h7-12,22,24H,6,13-21H2,1-5H3,(H,34,35,36);1-11,32H,12-13,29H2,(H,33,34);6-11,13-15,23H,12H2,1-5H3,(H2,25,26,27).

What are the key properties of 4-[[[5-amino-8-chloro-1-(2,6-difluorophenyl)-3H-2-benzazepin-4-yl]methylideneamino]methylamino]benzoic acid;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-one?

4-[[[5-amino-8-chloro-1-(2,6-difluorophenyl)-3H-2-benzazepin-4-yl]methylideneamino]methylamino]benzoic acid;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 1608.63 g/mol, XLogP of 13.62, 21 rotatable bonds, 6 hydrogen bond donors, and 21 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;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 160829983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).