6-[2-[4-[2-[5-[2-hydroxy-3-(methylamino)propoxy]-2-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-1-methylimidazol-2-yl]ethyl-(oxan-4-yl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide

C77H103N17O11 — CID 138622263

IUPAC6-[2-[4-[2-[5-[2-hydroxy-3-(methylamino)propoxy]-2-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-1-methylimidazol-2-yl]ethyl-(oxan-4-yl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)nn(Cc4ccc(OCC(O)CNC)cc4-c4nc(-c5cn(C)c(CCN(c6cc(C(=O)NC7CCOCC7)nc(-c7cccc(OCC(O)CNC)c7)n6)C6CCOCC6)n5)cc(N(C)C5CCOCC5)n4)c3C)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C77H103N17O11/c1-49-73(66-39-71(92(8)56-22-31-101-32-23-56)86-74(84-66)51-11-9-13-61(35-51)103-46-58(95)41-78-3)50(2)94(89-49)44-53-15-16-63(105-48-60(97)43-80-5)37-64(53)76-83-65(38-70(87-76)91(7)55-20-29-100-30-21-55)68-45-90(6)69(82-68)17-26-93(57-24-33-102-34-25-57)72-40-67(77(98)81-54-18-27-99-28-19-54)85-75(88-72)52-12-10-14-62(36-52)104-47-59(96)42-79-4/h9-16,35-40,45,54-60,78-80,95-97H,17-34,41-44,46-48H2,1-8H3,(H,81,98)
InChIKeyYYGFQWHMYFTNOM-UHFFFAOYSA-N
MW1442.78 g/mol
LogP6.23
Rot. Bonds33

About 6-[2-[4-[2-[5-[2-hydroxy-3-(methylamino)propoxy]-2-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-1-methylimidazol-2-yl]ethyl-(oxan-4-yl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide

6-[2-[4-[2-[5-[2-hydroxy-3-(methylamino)propoxy]-2-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-1-methylimidazol-2-yl]ethyl-(oxan-4-yl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide (PubChem CID 138622263) has the molecular formula C77H103N17O11 and a molecular weight of 1442.78 g/mol. Its IUPAC name is 6-[2-[4-[2-[5-[2-hydroxy-3-(methylamino)propoxy]-2-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-1-methylimidazol-2-yl]ethyl-(oxan-4-yl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[2-[4-[2-[5-[2-hydroxy-3-(methylamino)propoxy]-2-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-1-methylimidazol-2-yl]ethyl-(oxan-4-yl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide
PubChem CID138622263
Molecular FormulaC77H103N17O11
Molecular Weight1442.78 g/mol
Exact Mass1441.80
IUPAC Name6-[2-[4-[2-[5-[2-hydroxy-3-(methylamino)propoxy]-2-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-1-methylimidazol-2-yl]ethyl-(oxan-4-yl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)nn(Cc4ccc(OCC(O)CNC)cc4-c4nc(-c5cn(C)c(CCN(c6cc(C(=O)NC7CCOCC7)nc(-c7cccc(OCC(O)CNC)c7)n6)C6CCOCC6)n5)cc(N(C)C5CCOCC5)n4)c3C)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C77H103N17O11/c1-49-73(66-39-71(92(8)56-22-31-101-32-23-56)86-74(84-66)51-11-9-13-61(35-51)103-46-58(95)41-78-3)50(2)94(89-49)44-53-15-16-63(105-48-60(97)43-80-5)37-64(53)76-83-65(38-70(87-76)91(7)55-20-29-100-30-21-55)68-45-90(6)69(82-68)17-26-93(57-24-33-102-34-25-57)72-40-67(77(98)81-54-18-27-99-28-19-54)85-75(88-72)52-12-10-14-62(36-52)104-47-59(96)42-79-4/h9-16,35-40,45,54-60,78-80,95-97H,17-34,41-44,46-48H2,1-8H3,(H,81,98)
InChIKeyYYGFQWHMYFTNOM-UHFFFAOYSA-N
XLogP6.23
TPSA313.19 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds33
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001442.78
LogP ≤ 56.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Analyze 6-[2-[4-[2-[5-[2-hydroxy-3-(methylamino)propoxy]-2-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-1-methylimidazol-2-yl]ethyl-(oxan-4-yl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-[5-[2-hydroxy-3-(methylamino)propoxy]-2-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-1-methylimidazol-2-yl]ethyl-(oxan-4-yl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide?
The IUPAC name of 6-[2-[4-[2-[5-[2-hydroxy-3-(methylamino)propoxy]-2-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-1-methylimidazol-2-yl]ethyl-(oxan-4-yl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide (CID 138622263) is 6-[2-[4-[2-[5-[2-hydroxy-3-(methylamino)propoxy]-2-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-1-methylimidazol-2-yl]ethyl-(oxan-4-yl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[2-[4-[2-[5-[2-hydroxy-3-(methylamino)propoxy]-2-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-1-methylimidazol-2-yl]ethyl-(oxan-4-yl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-[2-[4-[2-[5-[2-hydroxy-3-(methylamino)propoxy]-2-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-1-methylimidazol-2-yl]ethyl-(oxan-4-yl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide is CNCC(O)COc1cccc(-c2nc(-c3c(C)nn(Cc4ccc(OCC(O)CNC)cc4-c4nc(-c5cn(C)c(CCN(c6cc(C(=O)NC7CCOCC7)nc(-c7cccc(OCC(O)CNC)c7)n6)C6CCOCC6)n5)cc(N(C)C5CCOCC5)n4)c3C)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 6-[2-[4-[2-[5-[2-hydroxy-3-(methylamino)propoxy]-2-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-1-methylimidazol-2-yl]ethyl-(oxan-4-yl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide?
The InChIKey is YYGFQWHMYFTNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H103N17O11/c1-49-73(66-39-71(92(8)56-22-31-101-32-23-56)86-74(84-66)51-11-9-13-61(35-51)103-46-58(95)41-78-3)50(2)94(89-49)44-53-15-16-63(105-48-60(97)43-80-5)37-64(53)76-83-65(38-70(87-76)91(7)55-20-29-100-30-21-55)68-45-90(6)69(82-68)17-26-93(57-24-33-102-34-25-57)72-40-67(77(98)81-54-18-27-99-28-19-54)85-75(88-72)52-12-10-14-62(36-52)104-47-59(96)42-79-4/h9-16,35-40,45,54-60,78-80,95-97H,17-34,41-44,46-48H2,1-8H3,(H,81,98).
What are the key properties of 6-[2-[4-[2-[5-[2-hydroxy-3-(methylamino)propoxy]-2-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-1-methylimidazol-2-yl]ethyl-(oxan-4-yl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide?
6-[2-[4-[2-[5-[2-hydroxy-3-(methylamino)propoxy]-2-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-1-methylimidazol-2-yl]ethyl-(oxan-4-yl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide has a molecular weight of 1442.78 g/mol, XLogP of 6.23, 33 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[2-[5-[2-hydroxy-3-(methylamino)propoxy]-2-[[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]-1-methylimidazol-2-yl]ethyl-(oxan-4-yl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-N-(oxan-4-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 138622263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).