4-N-(2-dimethylphosphorylphenyl)-2-N-[2-[2-[[2-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-methylphosphoryl]ethoxy]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine

C59H79FN14O4P2 — CID 123581168

IUPAC4-N-(2-dimethylphosphorylphenyl)-2-N-[2-[2-[[2-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-methylphosphoryl]ethoxy]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(F)c(Nc2ccccc2P(C)(=O)CCOc2cc(N3CCC(N4CCN(C)CC4)CC3)ccc2Nc2ncc(C)c(Nc3ccccc3P(C)(C)=O)n2)n1
InChIInChI=1S/C59H79FN14O4P2/c1-42-40-61-58(67-56(42)63-50-12-8-10-14-54(50)79(5,6)75)66-49-19-17-46(72-26-22-44(23-27-72)74-34-30-70(3)31-35-74)39-53(49)78-36-37-80(7,76)55-15-11-9-13-51(55)64-57-47(60)41-62-59(68-57)65-48-18-16-45(38-52(48)77-4)71-24-20-43(21-25-71)73-32-28-69(2)29-33-73/h8-19,38-41,43-44H,20-37H2,1-7H3,(H2,61,63,66,67)(H2,62,64,65,68)
InChIKeyFLIXSHHXRPLBTM-UHFFFAOYSA-N
MW1129.32 g/mol
LogP9.07
Rot. Bonds19

About 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-[2-[[2-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-methylphosphoryl]ethoxy]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine

4-N-(2-dimethylphosphorylphenyl)-2-N-[2-[2-[[2-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-methylphosphoryl]ethoxy]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine (PubChem CID 123581168) has the molecular formula C59H79FN14O4P2 and a molecular weight of 1129.32 g/mol. Its IUPAC name is 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-[2-[[2-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-methylphosphoryl]ethoxy]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-dimethylphosphorylphenyl)-2-N-[2-[2-[[2-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-methylphosphoryl]ethoxy]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine
PubChem CID123581168
Molecular FormulaC59H79FN14O4P2
Molecular Weight1129.32 g/mol
Exact Mass1128.59
IUPAC Name4-N-(2-dimethylphosphorylphenyl)-2-N-[2-[2-[[2-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-methylphosphoryl]ethoxy]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(F)c(Nc2ccccc2P(C)(=O)CCOc2cc(N3CCC(N4CCN(C)CC4)CC3)ccc2Nc2ncc(C)c(Nc3ccccc3P(C)(C)=O)n2)n1
InChIInChI=1S/C59H79FN14O4P2/c1-42-40-61-58(67-56(42)63-50-12-8-10-14-54(50)79(5,6)75)66-49-19-17-46(72-26-22-44(23-27-72)74-34-30-70(3)31-35-74)39-53(49)78-36-37-80(7,76)55-15-11-9-13-51(55)64-57-47(60)41-62-59(68-57)65-48-18-16-45(38-52(48)77-4)71-24-20-43(21-25-71)73-32-28-69(2)29-33-73/h8-19,38-41,43-44H,20-37H2,1-7H3,(H2,61,63,66,67)(H2,62,64,65,68)
InChIKeyFLIXSHHXRPLBTM-UHFFFAOYSA-N
XLogP9.07
TPSA171.72 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.32
LogP ≤ 59.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-[2-[[2-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-methylphosphoryl]ethoxy]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-[2-[[2-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-methylphosphoryl]ethoxy]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-[2-[[2-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-methylphosphoryl]ethoxy]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine (CID 123581168) is 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-[2-[[2-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-methylphosphoryl]ethoxy]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-[2-[[2-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-methylphosphoryl]ethoxy]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-[2-[[2-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-methylphosphoryl]ethoxy]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(F)c(Nc2ccccc2P(C)(=O)CCOc2cc(N3CCC(N4CCN(C)CC4)CC3)ccc2Nc2ncc(C)c(Nc3ccccc3P(C)(C)=O)n2)n1.
What is the InChIKey of 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-[2-[[2-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-methylphosphoryl]ethoxy]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine?
The InChIKey is FLIXSHHXRPLBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H79FN14O4P2/c1-42-40-61-58(67-56(42)63-50-12-8-10-14-54(50)79(5,6)75)66-49-19-17-46(72-26-22-44(23-27-72)74-34-30-70(3)31-35-74)39-53(49)78-36-37-80(7,76)55-15-11-9-13-51(55)64-57-47(60)41-62-59(68-57)65-48-18-16-45(38-52(48)77-4)71-24-20-43(21-25-71)73-32-28-69(2)29-33-73/h8-19,38-41,43-44H,20-37H2,1-7H3,(H2,61,63,66,67)(H2,62,64,65,68).
What are the key properties of 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-[2-[[2-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-methylphosphoryl]ethoxy]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine?
4-N-(2-dimethylphosphorylphenyl)-2-N-[2-[2-[[2-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-methylphosphoryl]ethoxy]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine has a molecular weight of 1129.32 g/mol, XLogP of 9.07, 19 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-[2-[[2-[[5-fluoro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]-methylphosphoryl]ethoxy]-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 123581168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).