1-[3-[4-[2-[2-[[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-(oxan-4-yl)amino]ethyl]-3-methylimidazol-4-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[3-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropyl]phenoxy]-3-(methylamino)propan-2-ol

C78H106F2N18O9 — CID 162575240

IUPAC1-[3-[4-[2-[2-[[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-(oxan-4-yl)amino]ethyl]-3-methylimidazol-4-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[3-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropyl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3cnn(CC(C)Cc4ccc(OCC(O)CNC)cc4-c4nc(-c5cnc(CCN(c6cc(N7CCN(CC(F)F)CC7)nc(-c7cccc(OCC(O)CNC)c7)n6)C6CCOCC6)n5C)cc(N(C)C5CCOCC5)n4)c3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C78H106F2N18O9/c1-52(46-97-47-56(41-85-97)67-38-72(92(5)57-17-28-102-29-18-57)88-76(86-67)54-10-8-12-63(35-54)105-49-60(99)42-81-2)34-53-14-15-65(107-51-62(101)44-83-4)37-66(53)78-87-68(39-73(89-78)93(6)58-19-30-103-31-20-58)69-45-84-71(94(69)7)16-23-98(59-21-32-104-33-22-59)75-40-74(96-26-24-95(25-27-96)48-70(79)80)90-77(91-75)55-11-9-13-64(36-55)106-50-61(100)43-82-3/h8-15,35-41,45,47,52,57-62,70,81-83,99-101H,16-34,42-44,46,48-51H2,1-7H3
InChIKeyMMIRIAFYZYFSEV-UHFFFAOYSA-N
MW1477.82 g/mol
LogP6.92
Rot. Bonds36

About 1-[3-[4-[2-[2-[[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-(oxan-4-yl)amino]ethyl]-3-methylimidazol-4-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[3-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropyl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-[2-[2-[[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-(oxan-4-yl)amino]ethyl]-3-methylimidazol-4-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[3-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropyl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 162575240) has the molecular formula C78H106F2N18O9 and a molecular weight of 1477.82 g/mol. Its IUPAC name is 1-[3-[4-[2-[2-[[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-(oxan-4-yl)amino]ethyl]-3-methylimidazol-4-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[3-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropyl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[2-[2-[[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-(oxan-4-yl)amino]ethyl]-3-methylimidazol-4-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[3-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropyl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID162575240
Molecular FormulaC78H106F2N18O9
Molecular Weight1477.82 g/mol
Exact Mass1476.84
IUPAC Name1-[3-[4-[2-[2-[[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-(oxan-4-yl)amino]ethyl]-3-methylimidazol-4-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[3-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropyl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3cnn(CC(C)Cc4ccc(OCC(O)CNC)cc4-c4nc(-c5cnc(CCN(c6cc(N7CCN(CC(F)F)CC7)nc(-c7cccc(OCC(O)CNC)c7)n6)C6CCOCC6)n5C)cc(N(C)C5CCOCC5)n4)c3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C78H106F2N18O9/c1-52(46-97-47-56(41-85-97)67-38-72(92(5)57-17-28-102-29-18-57)88-76(86-67)54-10-8-12-63(35-54)105-49-60(99)42-81-2)34-53-14-15-65(107-51-62(101)44-83-4)37-66(53)78-87-68(39-73(89-78)93(6)58-19-30-103-31-20-58)69-45-84-71(94(69)7)16-23-98(59-21-32-104-33-22-59)75-40-74(96-26-24-95(25-27-96)48-70(79)80)90-77(91-75)55-11-9-13-64(36-55)106-50-61(100)43-82-3/h8-15,35-41,45,47,52,57-62,70,81-83,99-101H,16-34,42-44,46,48-51H2,1-7H3
InChIKeyMMIRIAFYZYFSEV-UHFFFAOYSA-N
XLogP6.92
TPSA281.34 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds36
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001477.82
LogP ≤ 56.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Analyze 1-[3-[4-[2-[2-[[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-(oxan-4-yl)amino]ethyl]-3-methylimidazol-4-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[3-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropyl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-[2-[[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-(oxan-4-yl)amino]ethyl]-3-methylimidazol-4-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[3-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropyl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-[2-[2-[[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-(oxan-4-yl)amino]ethyl]-3-methylimidazol-4-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[3-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropyl]phenoxy]-3-(methylamino)propan-2-ol (CID 162575240) is 1-[3-[4-[2-[2-[[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-(oxan-4-yl)amino]ethyl]-3-methylimidazol-4-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[3-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropyl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-[2-[2-[[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-(oxan-4-yl)amino]ethyl]-3-methylimidazol-4-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[3-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropyl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-[2-[2-[[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-(oxan-4-yl)amino]ethyl]-3-methylimidazol-4-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[3-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropyl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3cnn(CC(C)Cc4ccc(OCC(O)CNC)cc4-c4nc(-c5cnc(CCN(c6cc(N7CCN(CC(F)F)CC7)nc(-c7cccc(OCC(O)CNC)c7)n6)C6CCOCC6)n5C)cc(N(C)C5CCOCC5)n4)c3)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-[3-[4-[2-[2-[[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-(oxan-4-yl)amino]ethyl]-3-methylimidazol-4-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[3-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropyl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is MMIRIAFYZYFSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H106F2N18O9/c1-52(46-97-47-56(41-85-97)67-38-72(92(5)57-17-28-102-29-18-57)88-76(86-67)54-10-8-12-63(35-54)105-49-60(99)42-81-2)34-53-14-15-65(107-51-62(101)44-83-4)37-66(53)78-87-68(39-73(89-78)93(6)58-19-30-103-31-20-58)69-45-84-71(94(69)7)16-23-98(59-21-32-104-33-22-59)75-40-74(96-26-24-95(25-27-96)48-70(79)80)90-77(91-75)55-11-9-13-64(36-55)106-50-61(100)43-82-3/h8-15,35-41,45,47,52,57-62,70,81-83,99-101H,16-34,42-44,46,48-51H2,1-7H3.
What are the key properties of 1-[3-[4-[2-[2-[[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-(oxan-4-yl)amino]ethyl]-3-methylimidazol-4-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[3-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropyl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[2-[2-[[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-(oxan-4-yl)amino]ethyl]-3-methylimidazol-4-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[3-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropyl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 1477.82 g/mol, XLogP of 6.92, 36 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-[2-[[6-[4-(2,2-difluoroethyl)piperazin-1-yl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-(oxan-4-yl)amino]ethyl]-3-methylimidazol-4-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-4-[3-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropyl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 162575240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).