1-[4-[[[5-[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]methyl]-3-[4-[[2-[4-[2-hydroxy-3-(methylamino)propoxy]-2-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenyl]oxan-4-yl]-methylamino]-6-piperidin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C82H103ClN16O9 — CID 138620343

IUPAC1-[4-[[[5-[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]methyl]-3-[4-[[2-[4-[2-hydroxy-3-(methylamino)propoxy]-2-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenyl]oxan-4-yl]-methylamino]-6-piperidin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccc(N(C)Cc4ccc(OCC(O)CNC)cc4-c4nc(C5CCNCC5)cc(N(C)C5CCOC(c6ccc(OCC(O)CNC)cc6-c6nc(-c7cccc8ncccc78)cc(N(C)C7CCOCC7)n6)C5)n4)nc3)c(C)c(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C82H103ClN16O9/c1-51-78(94-79(95-82(51)99(8)58-24-32-104-33-25-58)55-35-56(83)37-65(36-55)108-50-62(102)46-86-4)53-15-19-75(89-43-53)96(5)47-54-14-16-63(106-48-60(100)44-84-2)39-69(54)80-90-72(52-20-28-87-29-21-52)41-76(92-80)98(7)59-26-34-105-74(38-59)68-18-17-64(107-49-61(101)45-85-3)40-70(68)81-91-73(67-11-9-13-71-66(67)12-10-27-88-71)42-77(93-81)97(6)57-22-30-103-31-23-57/h9-19,27,35-37,39-43,52,57-62,74,84-87,100-102H,20-26,28-34,38,44-50H2,1-8H3
InChIKeyPIAZIMBQLDTZNV-UHFFFAOYSA-N
MW1492.28 g/mol
LogP9.86
Rot. Bonds31

About 1-[4-[[[5-[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]methyl]-3-[4-[[2-[4-[2-hydroxy-3-(methylamino)propoxy]-2-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenyl]oxan-4-yl]-methylamino]-6-piperidin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[4-[[[5-[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]methyl]-3-[4-[[2-[4-[2-hydroxy-3-(methylamino)propoxy]-2-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenyl]oxan-4-yl]-methylamino]-6-piperidin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 138620343) has the molecular formula C82H103ClN16O9 and a molecular weight of 1492.28 g/mol. Its IUPAC name is 1-[4-[[[5-[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]methyl]-3-[4-[[2-[4-[2-hydroxy-3-(methylamino)propoxy]-2-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenyl]oxan-4-yl]-methylamino]-6-piperidin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[[[5-[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]methyl]-3-[4-[[2-[4-[2-hydroxy-3-(methylamino)propoxy]-2-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenyl]oxan-4-yl]-methylamino]-6-piperidin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID138620343
Molecular FormulaC82H103ClN16O9
Molecular Weight1492.28 g/mol
Exact Mass1490.78
IUPAC Name1-[4-[[[5-[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]methyl]-3-[4-[[2-[4-[2-hydroxy-3-(methylamino)propoxy]-2-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenyl]oxan-4-yl]-methylamino]-6-piperidin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccc(N(C)Cc4ccc(OCC(O)CNC)cc4-c4nc(C5CCNCC5)cc(N(C)C5CCOC(c6ccc(OCC(O)CNC)cc6-c6nc(-c7cccc8ncccc78)cc(N(C)C7CCOCC7)n6)C5)n4)nc3)c(C)c(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C82H103ClN16O9/c1-51-78(94-79(95-82(51)99(8)58-24-32-104-33-25-58)55-35-56(83)37-65(36-55)108-50-62(102)46-86-4)53-15-19-75(89-43-53)96(5)47-54-14-16-63(106-48-60(100)44-84-2)39-69(54)80-90-72(52-20-28-87-29-21-52)41-76(92-80)98(7)59-26-34-105-74(38-59)68-18-17-64(107-49-61(101)45-85-3)40-70(68)81-91-73(67-11-9-13-71-66(67)12-10-27-88-71)42-77(93-81)97(6)57-22-30-103-31-23-57/h9-19,27,35-37,39-43,52,57-62,74,84-87,100-102H,20-26,28-34,38,44-50H2,1-8H3
InChIKeyPIAZIMBQLDTZNV-UHFFFAOYSA-N
XLogP9.86
TPSA280.27 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds31
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001492.28
LogP ≤ 59.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Analyze 1-[4-[[[5-[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]methyl]-3-[4-[[2-[4-[2-hydroxy-3-(methylamino)propoxy]-2-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenyl]oxan-4-yl]-methylamino]-6-piperidin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[5-[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]methyl]-3-[4-[[2-[4-[2-hydroxy-3-(methylamino)propoxy]-2-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenyl]oxan-4-yl]-methylamino]-6-piperidin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[4-[[[5-[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]methyl]-3-[4-[[2-[4-[2-hydroxy-3-(methylamino)propoxy]-2-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenyl]oxan-4-yl]-methylamino]-6-piperidin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 138620343) is 1-[4-[[[5-[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]methyl]-3-[4-[[2-[4-[2-hydroxy-3-(methylamino)propoxy]-2-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenyl]oxan-4-yl]-methylamino]-6-piperidin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[4-[[[5-[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]methyl]-3-[4-[[2-[4-[2-hydroxy-3-(methylamino)propoxy]-2-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenyl]oxan-4-yl]-methylamino]-6-piperidin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[4-[[[5-[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]methyl]-3-[4-[[2-[4-[2-hydroxy-3-(methylamino)propoxy]-2-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenyl]oxan-4-yl]-methylamino]-6-piperidin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2nc(-c3ccc(N(C)Cc4ccc(OCC(O)CNC)cc4-c4nc(C5CCNCC5)cc(N(C)C5CCOC(c6ccc(OCC(O)CNC)cc6-c6nc(-c7cccc8ncccc78)cc(N(C)C7CCOCC7)n6)C5)n4)nc3)c(C)c(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-[4-[[[5-[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]methyl]-3-[4-[[2-[4-[2-hydroxy-3-(methylamino)propoxy]-2-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenyl]oxan-4-yl]-methylamino]-6-piperidin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is PIAZIMBQLDTZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H103ClN16O9/c1-51-78(94-79(95-82(51)99(8)58-24-32-104-33-25-58)55-35-56(83)37-65(36-55)108-50-62(102)46-86-4)53-15-19-75(89-43-53)96(5)47-54-14-16-63(106-48-60(100)44-84-2)39-69(54)80-90-72(52-20-28-87-29-21-52)41-76(92-80)98(7)59-26-34-105-74(38-59)68-18-17-64(107-49-61(101)45-85-3)40-70(68)81-91-73(67-11-9-13-71-66(67)12-10-27-88-71)42-77(93-81)97(6)57-22-30-103-31-23-57/h9-19,27,35-37,39-43,52,57-62,74,84-87,100-102H,20-26,28-34,38,44-50H2,1-8H3.
What are the key properties of 1-[4-[[[5-[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]methyl]-3-[4-[[2-[4-[2-hydroxy-3-(methylamino)propoxy]-2-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenyl]oxan-4-yl]-methylamino]-6-piperidin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[4-[[[5-[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]methyl]-3-[4-[[2-[4-[2-hydroxy-3-(methylamino)propoxy]-2-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenyl]oxan-4-yl]-methylamino]-6-piperidin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 1492.28 g/mol, XLogP of 9.86, 31 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[5-[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-methylamino]methyl]-3-[4-[[2-[4-[2-hydroxy-3-(methylamino)propoxy]-2-[4-[methyl(oxan-4-yl)amino]-6-quinolin-5-ylpyrimidin-2-yl]phenyl]oxan-4-yl]-methylamino]-6-piperidin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 138620343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).