1-[3-[4-(4,6-dimethylpyrimidin-5-yl)-6-[2-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]amino]-3,5-dimethylpyrazol-1-yl]ethyl-(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C52H69N13O6 — CID 138620291

IUPAC1-[3-[4-(4,6-dimethylpyrimidin-5-yl)-6-[2-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]amino]-3,5-dimethylpyrazol-1-yl]ethyl-(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(Nc3c(C)nn(CCN(c4cc(-c5c(C)ncnc5C)nc(-c5cccc(OCC(O)CNC)c5)n4)C4CCOCC4)c3C)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C52H69N13O6/c1-33-49(34(2)56-32-55-33)45-26-48(61-51(57-45)37-10-8-12-43(24-37)70-30-41(66)28-53-5)64(40-16-22-69-23-17-40)18-19-65-36(4)50(35(3)62-65)58-46-27-47(63(7)39-14-20-68-21-15-39)60-52(59-46)38-11-9-13-44(25-38)71-31-42(67)29-54-6/h8-13,24-27,32,39-42,53-54,66-67H,14-23,28-31H2,1-7H3,(H,58,59,60)
InChIKeyXVGOLIHALCQIAL-UHFFFAOYSA-N
MW972.21 g/mol
LogP5.45
Rot. Bonds22

About 1-[3-[4-(4,6-dimethylpyrimidin-5-yl)-6-[2-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]amino]-3,5-dimethylpyrazol-1-yl]ethyl-(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(4,6-dimethylpyrimidin-5-yl)-6-[2-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]amino]-3,5-dimethylpyrazol-1-yl]ethyl-(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 138620291) has the molecular formula C52H69N13O6 and a molecular weight of 972.21 g/mol. Its IUPAC name is 1-[3-[4-(4,6-dimethylpyrimidin-5-yl)-6-[2-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]amino]-3,5-dimethylpyrazol-1-yl]ethyl-(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(4,6-dimethylpyrimidin-5-yl)-6-[2-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]amino]-3,5-dimethylpyrazol-1-yl]ethyl-(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID138620291
Molecular FormulaC52H69N13O6
Molecular Weight972.21 g/mol
Exact Mass971.55
IUPAC Name1-[3-[4-(4,6-dimethylpyrimidin-5-yl)-6-[2-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]amino]-3,5-dimethylpyrazol-1-yl]ethyl-(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(Nc3c(C)nn(CCN(c4cc(-c5c(C)ncnc5C)nc(-c5cccc(OCC(O)CNC)c5)n4)C4CCOCC4)c3C)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C52H69N13O6/c1-33-49(34(2)56-32-55-33)45-26-48(61-51(57-45)37-10-8-12-43(24-37)70-30-41(66)28-53-5)64(40-16-22-69-23-17-40)18-19-65-36(4)50(35(3)62-65)58-46-27-47(63(7)39-14-20-68-21-15-39)60-52(59-46)38-11-9-13-44(25-38)71-31-42(67)29-54-6/h8-13,24-27,32,39-42,53-54,66-67H,14-23,28-31H2,1-7H3,(H,58,59,60)
InChIKeyXVGOLIHALCQIAL-UHFFFAOYSA-N
XLogP5.45
TPSA215.11 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.21
LogP ≤ 55.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze 1-[3-[4-(4,6-dimethylpyrimidin-5-yl)-6-[2-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]amino]-3,5-dimethylpyrazol-1-yl]ethyl-(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4,6-dimethylpyrimidin-5-yl)-6-[2-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]amino]-3,5-dimethylpyrazol-1-yl]ethyl-(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(4,6-dimethylpyrimidin-5-yl)-6-[2-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]amino]-3,5-dimethylpyrazol-1-yl]ethyl-(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 138620291) is 1-[3-[4-(4,6-dimethylpyrimidin-5-yl)-6-[2-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]amino]-3,5-dimethylpyrazol-1-yl]ethyl-(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(4,6-dimethylpyrimidin-5-yl)-6-[2-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]amino]-3,5-dimethylpyrazol-1-yl]ethyl-(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(4,6-dimethylpyrimidin-5-yl)-6-[2-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]amino]-3,5-dimethylpyrazol-1-yl]ethyl-(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(Nc3c(C)nn(CCN(c4cc(-c5c(C)ncnc5C)nc(-c5cccc(OCC(O)CNC)c5)n4)C4CCOCC4)c3C)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-[3-[4-(4,6-dimethylpyrimidin-5-yl)-6-[2-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]amino]-3,5-dimethylpyrazol-1-yl]ethyl-(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is XVGOLIHALCQIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H69N13O6/c1-33-49(34(2)56-32-55-33)45-26-48(61-51(57-45)37-10-8-12-43(24-37)70-30-41(66)28-53-5)64(40-16-22-69-23-17-40)18-19-65-36(4)50(35(3)62-65)58-46-27-47(63(7)39-14-20-68-21-15-39)60-52(59-46)38-11-9-13-44(25-38)71-31-42(67)29-54-6/h8-13,24-27,32,39-42,53-54,66-67H,14-23,28-31H2,1-7H3,(H,58,59,60).
What are the key properties of 1-[3-[4-(4,6-dimethylpyrimidin-5-yl)-6-[2-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]amino]-3,5-dimethylpyrazol-1-yl]ethyl-(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(4,6-dimethylpyrimidin-5-yl)-6-[2-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]amino]-3,5-dimethylpyrazol-1-yl]ethyl-(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 972.21 g/mol, XLogP of 5.45, 22 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4,6-dimethylpyrimidin-5-yl)-6-[2-[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]amino]-3,5-dimethylpyrazol-1-yl]ethyl-(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 138620291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).