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-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)-4-(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C127H141Cl2F2N24O17P3S4 — CID 162150768

IUPAC4-[[[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-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)-4-(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1ncc(C#N)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.CCc1nc(Cc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)nc(Nc2ccccc2P(C)(C)=O)c1Cl.COc1cc(P(C)(C)=O)ccc1Nc1ncc(C#N)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc2c(n1)N(c1ccccc1S(=O)(=O)C(C)C)C(=O)C2.NC1=C(C=NCNc2ccc(C(=O)O)cc2)CN=C(c2c(F)cccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C32H44ClN6O2P.C25H19ClF2N4O2.C24H27N4O5PS.C23H26N5O4PS.C23H25N5O4S2/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;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/h7-12,22,24H,6,13-21H2,1-5H3,(H,34,35,36);1-11,32H,12-13,29H2,(H,33,34);6-11,13-15H,12H2,1-5H3,(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)
InChIKeyZLEGREQPRHXBLV-UHFFFAOYSA-N
MW2605.77 g/mol
LogP22.83
Rot. Bonds38

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-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)-4-(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-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;2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;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)-4-(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 162150768) has the molecular formula C127H141Cl2F2N24O17P3S4 and a molecular weight of 2605.77 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-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)-4-(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-[[[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-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)-4-(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID162150768
Molecular FormulaC127H141Cl2F2N24O17P3S4
Molecular Weight2605.77 g/mol
Exact Mass2602.83
IUPAC Name4-[[[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-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)-4-(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1ncc(C#N)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.CCc1nc(Cc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)nc(Nc2ccccc2P(C)(C)=O)c1Cl.COc1cc(P(C)(C)=O)ccc1Nc1ncc(C#N)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc2c(n1)N(c1ccccc1S(=O)(=O)C(C)C)C(=O)C2.NC1=C(C=NCNc2ccc(C(=O)O)cc2)CN=C(c2c(F)cccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C32H44ClN6O2P.C25H19ClF2N4O2.C24H27N4O5PS.C23H26N5O4PS.C23H25N5O4S2/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;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/h7-12,22,24H,6,13-21H2,1-5H3,(H,34,35,36);1-11,32H,12-13,29H2,(H,33,34);6-11,13-15H,12H2,1-5H3,(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)
InChIKeyZLEGREQPRHXBLV-UHFFFAOYSA-N
XLogP22.83
TPSA568.44 Ų
H-Bond Donors9
H-Bond Acceptors39
Rotatable Bonds38
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002605.77
LogP ≤ 522.83
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze 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-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)-4-(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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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-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)-4-(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-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;2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;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)-4-(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 162150768) 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-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)-4-(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-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;2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;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)-4-(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-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;2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;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)-4-(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)S(=O)(=O)c1ccccc1Nc1ncc(C#N)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.CCc1nc(Cc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)nc(Nc2ccccc2P(C)(C)=O)c1Cl.COc1cc(P(C)(C)=O)ccc1Nc1ncc(C#N)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc2c(n1)N(c1ccccc1S(=O)(=O)C(C)C)C(=O)C2.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-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)-4-(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is ZLEGREQPRHXBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44ClN6O2P.C25H19ClF2N4O2.C24H27N4O5PS.C23H26N5O4PS.C23H25N5O4S2/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;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/h7-12,22,24H,6,13-21H2,1-5H3,(H,34,35,36);1-11,32H,12-13,29H2,(H,33,34);6-11,13-15H,12H2,1-5H3,(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).
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-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)-4-(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-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;2,4-bis(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;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)-4-(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 2605.77 g/mol, XLogP of 22.83, 38 rotatable bonds, 9 hydrogen bond donors, and 39 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-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)-4-(2-propan-2-ylsulfonylanilino)pyrimidine-5-carbonitrile;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 162150768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).