1-[3-[4-[3-[[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-5-methyl-1,2-oxazol-4-yl]-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C68H78N14O11 — CID 138620852

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

1-[3-[4-[3-[[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-5-methyl-1,2-oxazol-4-yl]-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 138620852) has the molecular formula C68H78N14O11 and a molecular weight of 1267.46 g/mol. Its IUPAC name is 1-[3-[4-[3-[[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-5-methyl-1,2-oxazol-4-yl]-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[4-[3-[[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-5-methyl-1,2-oxazol-4-yl]-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 138620852
• Molecular Formula: C68H78N14O11
• Molecular Weight: 1267.46 g/mol
• Exact Mass: 1266.60
• IUPAC Name: 1-[3-[4-[3-[[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-5-methyl-1,2-oxazol-4-yl]-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(-c3c(Cc4cnc(-c5cccc(OCC(O)CNC)c5)nc4-c4c(CC5CC(N(C)c6cc(-c7c(C)noc7C)nc(-c7cccc(OCC(O)CNC)c7)n6)CCO5)noc4C)noc3C)n2)c1
• InChI: InChI=1S/C68H78N14O11/c1-37-61(39(3)90-78-37)55-28-56(74-67(73-55)44-15-12-18-52(23-44)88-35-49(84)32-70-8)63-41(5)92-80-58(63)25-46-30-72-66(43-14-11-17-51(22-43)87-34-48(83)31-69-7)77-65(46)64-42(6)93-81-59(64)27-54-26-47(20-21-86-54)82(10)60-29-57(62-38(2)79-91-40(62)4)75-68(76-60)45-16-13-19-53(24-45)89-36-50(85)33-71-9/h11-19,22-24,28-30,47-50,54,69-71,83-85H,20-21,25-27,31-36H2,1-10H3
• InChIKey: ZTMFCUUEZKYSOM-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 318.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1267.46
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3-[[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-5-methyl-1,2-oxazol-4-yl]-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of 1-[3-[4-[3-[[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-5-methyl-1,2-oxazol-4-yl]-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 138620852) is 1-[3-[4-[3-[[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-5-methyl-1,2-oxazol-4-yl]-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for 1-[3-[4-[3-[[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-5-methyl-1,2-oxazol-4-yl]-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for 1-[3-[4-[3-[[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-5-methyl-1,2-oxazol-4-yl]-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(-c3c(Cc4cnc(-c5cccc(OCC(O)CNC)c5)nc4-c4c(CC5CC(N(C)c6cc(-c7c(C)noc7C)nc(-c7cccc(OCC(O)CNC)c7)n6)CCO5)noc4C)noc3C)n2)c1.

What is the InChIKey of 1-[3-[4-[3-[[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-5-methyl-1,2-oxazol-4-yl]-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is ZTMFCUUEZKYSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H78N14O11/c1-37-61(39(3)90-78-37)55-28-56(74-67(73-55)44-15-12-18-52(23-44)88-35-49(84)32-70-8)63-41(5)92-80-58(63)25-46-30-72-66(43-14-11-17-51(22-43)87-34-48(83)31-69-7)77-65(46)64-42(6)93-81-59(64)27-54-26-47(20-21-86-54)82(10)60-29-57(62-38(2)79-91-40(62)4)75-68(76-60)45-16-13-19-53(24-45)89-36-50(85)33-71-9/h11-19,22-24,28-30,47-50,54,69-71,83-85H,20-21,25-27,31-36H2,1-10H3.

What are the key properties of 1-[3-[4-[3-[[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-5-methyl-1,2-oxazol-4-yl]-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

1-[3-[4-[3-[[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-5-methyl-1,2-oxazol-4-yl]-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 1267.46 g/mol, XLogP of 8.22, 28 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[3-[[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-5-methyl-1,2-oxazol-4-yl]-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-5-methyl-1,2-oxazol-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 138620852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).