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

C49H60N10O7 — CID 123866789

IUPAC1-[3-[4-[5-[[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-3-ylpyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-3-methyl-1,2-oxazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3c(C)noc3CC3CC(N(C)c4cc(-c5cccnc5)nc(-c5cccc(OCC(O)CNC)c5)n4)CCO3)n2)c1
InChIInChI=1S/C49H60N10O7/c1-31-47(43-24-45(53-35-13-17-62-18-14-35)56-48(55-43)32-8-5-11-39(20-32)64-29-37(60)27-50-2)44(66-58-31)23-41-22-36(15-19-63-41)59(4)46-25-42(34-10-7-16-52-26-34)54-49(57-46)33-9-6-12-40(21-33)65-30-38(61)28-51-3/h5-12,16,20-21,24-26,35-38,41,50-51,60-61H,13-15,17-19,22-23,27-30H2,1-4H3,(H,53,55,56)
InChIKeyUPNWICZOOSPPHV-UHFFFAOYSA-N
MW901.08 g/mol
LogP5.36
Rot. Bonds20

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

1-[3-[4-[5-[[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-3-ylpyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-3-methyl-1,2-oxazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 123866789) has the molecular formula C49H60N10O7 and a molecular weight of 901.08 g/mol. Its IUPAC name is 1-[3-[4-[5-[[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-3-ylpyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-3-methyl-1,2-oxazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[5-[[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-3-ylpyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-3-methyl-1,2-oxazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID123866789
Molecular FormulaC49H60N10O7
Molecular Weight901.08 g/mol
Exact Mass900.46
IUPAC Name1-[3-[4-[5-[[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-3-ylpyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-3-methyl-1,2-oxazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3c(C)noc3CC3CC(N(C)c4cc(-c5cccnc5)nc(-c5cccc(OCC(O)CNC)c5)n4)CCO3)n2)c1
InChIInChI=1S/C49H60N10O7/c1-31-47(43-24-45(53-35-13-17-62-18-14-35)56-48(55-43)32-8-5-11-39(20-32)64-29-37(60)27-50-2)44(66-58-31)23-41-22-36(15-19-63-41)59(4)46-25-42(34-10-7-16-52-26-34)54-49(57-46)33-9-6-12-40(21-33)65-30-38(61)28-51-3/h5-12,16,20-21,24-26,35-38,41,50-51,60-61H,13-15,17-19,22-23,27-30H2,1-4H3,(H,53,55,56)
InChIKeyUPNWICZOOSPPHV-UHFFFAOYSA-N
XLogP5.36
TPSA207.19 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.08
LogP ≤ 55.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 1-[3-[4-[5-[[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-3-ylpyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-3-methyl-1,2-oxazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Related Compounds

US10633389, Example 114-3
CID 90427188
US10633389, Example 58-1a
CID 118881057
US10633389, Example 68-1a
CID 118881063
US10633389, Example 103-1a
CID 118881089
US10633389, Example 104-1a
CID 118881090
US10633389, Example 144-1a
CID 118881117
US10633389, Example 145-1a
CID 118881118
US10633389, Example 174-1a
CID 118881137
US10633389, Example 235-1a
CID 118881150
US10633389, Example 78-3
CID 118881387
US10633389, Example 91-3
CID 118881393
US10633389, Example 164-3
CID 118881411

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-[[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-3-ylpyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-3-methyl-1,2-oxazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-[5-[[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-3-ylpyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-3-methyl-1,2-oxazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 123866789) is 1-[3-[4-[5-[[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-3-ylpyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-3-methyl-1,2-oxazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-[5-[[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-3-ylpyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-3-methyl-1,2-oxazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-[5-[[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-3-ylpyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-3-methyl-1,2-oxazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3c(C)noc3CC3CC(N(C)c4cc(-c5cccnc5)nc(-c5cccc(OCC(O)CNC)c5)n4)CCO3)n2)c1.
What is the InChIKey of 1-[3-[4-[5-[[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-3-ylpyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-3-methyl-1,2-oxazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is UPNWICZOOSPPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60N10O7/c1-31-47(43-24-45(53-35-13-17-62-18-14-35)56-48(55-43)32-8-5-11-39(20-32)64-29-37(60)27-50-2)44(66-58-31)23-41-22-36(15-19-63-41)59(4)46-25-42(34-10-7-16-52-26-34)54-49(57-46)33-9-6-12-40(21-33)65-30-38(61)28-51-3/h5-12,16,20-21,24-26,35-38,41,50-51,60-61H,13-15,17-19,22-23,27-30H2,1-4H3,(H,53,55,56).
What are the key properties of 1-[3-[4-[5-[[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-3-ylpyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-3-methyl-1,2-oxazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[5-[[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-3-ylpyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-3-methyl-1,2-oxazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 901.08 g/mol, XLogP of 5.36, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[5-[[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-3-ylpyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]-3-methyl-1,2-oxazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 123866789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).