1-[3-[4-(2,3-dimethylimidazol-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

C52H70N12O6 — CID 123187083

IUPAC1-[3-[4-(2,3-dimethylimidazol-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(C)n5C)cc(N(C)C5CCOCC5)n4)c3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C52H70N12O6/c1-34(30-64-31-38(26-56-64)46-24-49(62(6)39-13-17-67-18-14-39)59-51(57-46)37-9-8-10-43(22-37)69-32-41(65)27-53-3)21-36-11-12-44(70-33-42(66)28-54-4)23-45(36)52-58-47(48-29-55-35(2)61(48)5)25-50(60-52)63(7)40-15-19-68-20-16-40/h8-12,22-26,29,31,34,39-42,53-54,65-66H,13-21,27-28,30,32-33H2,1-7H3
InChIKeyCSBVYXVQAUYFNZ-UHFFFAOYSA-N
MW959.21 g/mol
LogP5.20
Rot. Bonds22

About 1-[3-[4-(2,3-dimethylimidazol-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-(2,3-dimethylimidazol-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 123187083) has the molecular formula C52H70N12O6 and a molecular weight of 959.21 g/mol. Its IUPAC name is 1-[3-[4-(2,3-dimethylimidazol-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-(2,3-dimethylimidazol-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 CID123187083
Molecular FormulaC52H70N12O6
Molecular Weight959.21 g/mol
Exact Mass958.55
IUPAC Name1-[3-[4-(2,3-dimethylimidazol-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(C)n5C)cc(N(C)C5CCOCC5)n4)c3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C52H70N12O6/c1-34(30-64-31-38(26-56-64)46-24-49(62(6)39-13-17-67-18-14-39)59-51(57-46)37-9-8-10-43(22-37)69-32-41(65)27-53-3)21-36-11-12-44(70-33-42(66)28-54-4)23-45(36)52-58-47(48-29-55-35(2)61(48)5)25-50(60-52)63(7)40-15-19-68-20-16-40/h8-12,22-26,29,31,34,39-42,53-54,65-66H,13-21,27-28,30,32-33H2,1-7H3
InChIKeyCSBVYXVQAUYFNZ-UHFFFAOYSA-N
XLogP5.20
TPSA195.12 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.21
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 1-[3-[4-(2,3-dimethylimidazol-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-(2,3-dimethylimidazol-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-(2,3-dimethylimidazol-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 123187083) is 1-[3-[4-(2,3-dimethylimidazol-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-(2,3-dimethylimidazol-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-(2,3-dimethylimidazol-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(C)n5C)cc(N(C)C5CCOCC5)n4)c3)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-[3-[4-(2,3-dimethylimidazol-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 CSBVYXVQAUYFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H70N12O6/c1-34(30-64-31-38(26-56-64)46-24-49(62(6)39-13-17-67-18-14-39)59-51(57-46)37-9-8-10-43(22-37)69-32-41(65)27-53-3)21-36-11-12-44(70-33-42(66)28-54-4)23-45(36)52-58-47(48-29-55-35(2)61(48)5)25-50(60-52)63(7)40-15-19-68-20-16-40/h8-12,22-26,29,31,34,39-42,53-54,65-66H,13-21,27-28,30,32-33H2,1-7H3.
What are the key properties of 1-[3-[4-(2,3-dimethylimidazol-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-(2,3-dimethylimidazol-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 959.21 g/mol, XLogP of 5.20, 22 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2,3-dimethylimidazol-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 123187083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).