1-[3-[4-(3,5-dimethyl-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

C43H47N9O7 — CID 123404150

IUPAC1-[3-[4-(3,5-dimethyl-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
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(-c3c(Cc4cnc(-c5cccc(OCC(O)CNC)c5)nc4-c4c(C)noc4C)noc3C)n2)c1
InChIInChI=1S/C43H47N9O7/c1-23-38(25(3)57-50-23)35-17-36(48-43(47-35)29-11-9-13-34(15-29)56-22-32(54)20-45-7)40-27(5)59-52-37(40)16-30-18-46-42(49-41(30)39-24(2)51-58-26(39)4)28-10-8-12-33(14-28)55-21-31(53)19-44-6/h8-15,17-18,31-32,44-45,53-54H,16,19-22H2,1-7H3
InChIKeyBDSLYOQEKURAGR-UHFFFAOYSA-N
MW801.91 g/mol
LogP5.62
Rot. Bonds17

About 1-[3-[4-(3,5-dimethyl-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-(3,5-dimethyl-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 123404150) has the molecular formula C43H47N9O7 and a molecular weight of 801.91 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-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 Name1-[3-[4-(3,5-dimethyl-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 CID123404150
Molecular FormulaC43H47N9O7
Molecular Weight801.91 g/mol
Exact Mass801.36
IUPAC Name1-[3-[4-(3,5-dimethyl-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
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(-c3c(Cc4cnc(-c5cccc(OCC(O)CNC)c5)nc4-c4c(C)noc4C)noc3C)n2)c1
InChIInChI=1S/C43H47N9O7/c1-23-38(25(3)57-50-23)35-17-36(48-43(47-35)29-11-9-13-34(15-29)56-22-32(54)20-45-7)40-27(5)59-52-37(40)16-30-18-46-42(49-41(30)39-24(2)51-58-26(39)4)28-10-8-12-33(14-28)55-21-31(53)19-44-6/h8-15,17-18,31-32,44-45,53-54H,16,19-22H2,1-7H3
InChIKeyBDSLYOQEKURAGR-UHFFFAOYSA-N
XLogP5.62
TPSA212.63 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.91
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 1-[3-[4-(3,5-dimethyl-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 with MolForge

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Related Compounds

US10633389, Example 247-3
CID 90425554
US10633389, Example 214-1a
CID 90425984
US10633389, Example 114-3
CID 90427188
US10633389, Example 143-1a
CID 90454043
US10633389, Example 58-1a
CID 118881057
US10633389, Example 68-1a
CID 118881063
US10633389, Example 79-1a
CID 118881070
US10633389, Example 96-1a
CID 118881084
US10633389, Example 103-1a
CID 118881089
US10633389, Example 104-1a
CID 118881090
US10633389, Example 132-1a
CID 118881112
US10633389, Example 144-1a
CID 118881117

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,5-dimethyl-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-(3,5-dimethyl-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 123404150) is 1-[3-[4-(3,5-dimethyl-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-(3,5-dimethyl-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-(3,5-dimethyl-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(C)noc4C)noc3C)n2)c1.
What is the InChIKey of 1-[3-[4-(3,5-dimethyl-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 BDSLYOQEKURAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47N9O7/c1-23-38(25(3)57-50-23)35-17-36(48-43(47-35)29-11-9-13-34(15-29)56-22-32(54)20-45-7)40-27(5)59-52-37(40)16-30-18-46-42(49-41(30)39-24(2)51-58-26(39)4)28-10-8-12-33(14-28)55-21-31(53)19-44-6/h8-15,17-18,31-32,44-45,53-54H,16,19-22H2,1-7H3.
What are the key properties of 1-[3-[4-(3,5-dimethyl-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-(3,5-dimethyl-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 801.91 g/mol, XLogP of 5.62, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,5-dimethyl-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 123404150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).