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

C102H111Cl3F2N19O11P3S2 — CID 158068697

IUPAC4-[[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-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCc1nc(Cc2ccc(N3CCN(N4CCN(C)CC4)CC3)cc2OC)nc(Nc2ccccc2P(C)(C)=O)c1Cl.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2SC(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc2c(n1)N(c1ccccc1S(=O)(=O)C(C)C)C(=O)C2.O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIInChI=1S/C31H43ClN7O2P.C25H15ClF2N4O2.C24H27N4O5PS.C22H26ClN4O2PS/c1-6-25-30(32)31(34-26-9-7-8-10-28(26)42(4,5)40)35-29(33-25)21-23-11-12-24(22-27(23)41-3)37-15-19-39(20-16-37)38-17-13-36(2)14-18-38;26-15-6-9-17-18(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)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;1-14(2)31-20-9-7-6-8-18(20)25-21-16(23)13-24-22(27-21)26-17-11-10-15(30(4,5)28)12-19(17)29-3/h7-12,22H,6,13-21H2,1-5H3,(H,33,34,35);1-10,12H,11H2,(H,33,34)(H,30,31,32);6-11,13-15H,12H2,1-5H3,(H,25,26,27);6-14H,1-5H3,(H2,24,25,26,27)
InChIKeyFLOAOFZLDMPNSU-UHFFFAOYSA-N
MW2080.54 g/mol
LogP20.69
Rot. Bonds28

About 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-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

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-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158068697) has the molecular formula C102H111Cl3F2N19O11P3S2 and a molecular weight of 2080.54 g/mol. Its IUPAC name is 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-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-[[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-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID158068697
Molecular FormulaC102H111Cl3F2N19O11P3S2
Molecular Weight2080.54 g/mol
Exact Mass2077.64
IUPAC Name4-[[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-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCc1nc(Cc2ccc(N3CCN(N4CCN(C)CC4)CC3)cc2OC)nc(Nc2ccccc2P(C)(C)=O)c1Cl.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2SC(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc2c(n1)N(c1ccccc1S(=O)(=O)C(C)C)C(=O)C2.O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1
InChIInChI=1S/C31H43ClN7O2P.C25H15ClF2N4O2.C24H27N4O5PS.C22H26ClN4O2PS/c1-6-25-30(32)31(34-26-9-7-8-10-28(26)42(4,5)40)35-29(33-25)21-23-11-12-24(22-27(23)41-3)37-15-19-39(20-16-37)38-17-13-36(2)14-18-38;26-15-6-9-17-18(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)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;1-14(2)31-20-9-7-6-8-18(20)25-21-16(23)13-24-22(27-21)26-17-11-10-15(30(4,5)28)12-19(17)29-3/h7-12,22H,6,13-21H2,1-5H3,(H,33,34,35);1-10,12H,11H2,(H,33,34)(H,30,31,32);6-11,13-15H,12H2,1-5H3,(H,25,26,27);6-14H,1-5H3,(H2,24,25,26,27)
InChIKeyFLOAOFZLDMPNSU-UHFFFAOYSA-N
XLogP20.69
TPSA359.24 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds28
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002080.54
LogP ≤ 520.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 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-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine;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-[[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-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 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-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158068697) is 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-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine;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-[[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-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 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-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCc1nc(Cc2ccc(N3CCN(N4CCN(C)CC4)CC3)cc2OC)nc(Nc2ccccc2P(C)(C)=O)c1Cl.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2SC(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc2c(n1)N(c1ccccc1S(=O)(=O)C(C)C)C(=O)C2.O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1.
What is the InChIKey of 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-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is FLOAOFZLDMPNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43ClN7O2P.C25H15ClF2N4O2.C24H27N4O5PS.C22H26ClN4O2PS/c1-6-25-30(32)31(34-26-9-7-8-10-28(26)42(4,5)40)35-29(33-25)21-23-11-12-24(22-27(23)41-3)37-15-19-39(20-16-37)38-17-13-36(2)14-18-38;26-15-6-9-17-18(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)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;1-14(2)31-20-9-7-6-8-18(20)25-21-16(23)13-24-22(27-21)26-17-11-10-15(30(4,5)28)12-19(17)29-3/h7-12,22H,6,13-21H2,1-5H3,(H,33,34,35);1-10,12H,11H2,(H,33,34)(H,30,31,32);6-11,13-15H,12H2,1-5H3,(H,25,26,27);6-14H,1-5H3,(H2,24,25,26,27).
What are the key properties of 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-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
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-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 2080.54 g/mol, XLogP of 20.69, 28 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(2-propan-2-ylsulfanylphenyl)pyrimidine-2,4-diamine;5-chloro-N-(2-dimethylphosphorylphenyl)-6-ethyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-amine;2-(4-dimethylphosphoryl-2-methoxyanilino)-7-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158068697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).