1-[4-[4-[[5-ethyl-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]amino]oxolan-2-yl]-3-[4-(2-imidazol-1-yl-4-pyridinyl)-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C51H64N12O7 — CID 123476692

IUPAC1-[4-[4-[[5-ethyl-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]amino]oxolan-2-yl]-3-[4-(2-imidazol-1-yl-4-pyridinyl)-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCCc1c(NC2COC(c3ccc(OCC(O)CNC)cc3-c3nc(NC4CCOC4)c(C)c(-c4ccnc(-n5ccnc5)c4)n3)C2)nc(-c2cccc(OCC(O)CNC)c2)nc1N1CCOCC1
InChIInChI=1S/C51H64N12O7/c1-5-41-49(60-48(61-51(41)62-16-19-66-20-17-62)34-7-6-8-39(21-34)68-29-37(64)25-52-3)57-36-23-44(70-28-36)42-10-9-40(69-30-38(65)26-53-4)24-43(42)50-58-46(32(2)47(59-50)56-35-12-18-67-27-35)33-11-13-55-45(22-33)63-15-14-54-31-63/h6-11,13-15,21-22,24,31,35-38,44,52-53,64-65H,5,12,16-20,23,25-30H2,1-4H3,(H,56,58,59)(H,57,60,61)
InChIKeyAHZSACVXZKZXRH-UHFFFAOYSA-N
MW957.15 g/mol
LogP4.62
Rot. Bonds21

About 1-[4-[4-[[5-ethyl-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]amino]oxolan-2-yl]-3-[4-(2-imidazol-1-yl-4-pyridinyl)-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[4-[4-[[5-ethyl-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]amino]oxolan-2-yl]-3-[4-(2-imidazol-1-yl-4-pyridinyl)-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 123476692) has the molecular formula C51H64N12O7 and a molecular weight of 957.15 g/mol. Its IUPAC name is 1-[4-[4-[[5-ethyl-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]amino]oxolan-2-yl]-3-[4-(2-imidazol-1-yl-4-pyridinyl)-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[4-[[5-ethyl-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]amino]oxolan-2-yl]-3-[4-(2-imidazol-1-yl-4-pyridinyl)-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID123476692
Molecular FormulaC51H64N12O7
Molecular Weight957.15 g/mol
Exact Mass956.50
IUPAC Name1-[4-[4-[[5-ethyl-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]amino]oxolan-2-yl]-3-[4-(2-imidazol-1-yl-4-pyridinyl)-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCCc1c(NC2COC(c3ccc(OCC(O)CNC)cc3-c3nc(NC4CCOC4)c(C)c(-c4ccnc(-n5ccnc5)c4)n3)C2)nc(-c2cccc(OCC(O)CNC)c2)nc1N1CCOCC1
InChIInChI=1S/C51H64N12O7/c1-5-41-49(60-48(61-51(41)62-16-19-66-20-17-62)34-7-6-8-39(21-34)68-29-37(64)25-52-3)57-36-23-44(70-28-36)42-10-9-40(69-30-38(65)26-53-4)24-43(42)50-58-46(32(2)47(59-50)56-35-12-18-67-27-35)33-11-13-55-45(22-33)63-15-14-54-31-63/h6-11,13-15,21-22,24,31,35-38,44,52-53,64-65H,5,12,16-20,23,25-30H2,1-4H3,(H,56,58,59)(H,57,60,61)
InChIKeyAHZSACVXZKZXRH-UHFFFAOYSA-N
XLogP4.62
TPSA220.24 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.15
LogP ≤ 54.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze 1-[4-[4-[[5-ethyl-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]amino]oxolan-2-yl]-3-[4-(2-imidazol-1-yl-4-pyridinyl)-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol
CID 90335457
US10633389, Example 14-2
CID 85473445
US10633389, Example 2-1
CID 85473448
US10633389, Example 485-1a
CID 118881192
US10633389, Example 486-1a
CID 118881195
US10633389, Example 489-1a
CID 118881197
US10633389, Example 490-1a
CID 118881198
US10633389, Example 491-1a
CID 118881199
US10633389, Example 492-1a
CID 118881200
US10633389, Example 501-1a
CID 118881209
US10633389, Example 519-1a
CID 118881221
US10633389, Example 517-1a
CID 118881222

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[5-ethyl-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]amino]oxolan-2-yl]-3-[4-(2-imidazol-1-yl-4-pyridinyl)-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[4-[4-[[5-ethyl-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]amino]oxolan-2-yl]-3-[4-(2-imidazol-1-yl-4-pyridinyl)-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 123476692) is 1-[4-[4-[[5-ethyl-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]amino]oxolan-2-yl]-3-[4-(2-imidazol-1-yl-4-pyridinyl)-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[4-[4-[[5-ethyl-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]amino]oxolan-2-yl]-3-[4-(2-imidazol-1-yl-4-pyridinyl)-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[4-[4-[[5-ethyl-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]amino]oxolan-2-yl]-3-[4-(2-imidazol-1-yl-4-pyridinyl)-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CCc1c(NC2COC(c3ccc(OCC(O)CNC)cc3-c3nc(NC4CCOC4)c(C)c(-c4ccnc(-n5ccnc5)c4)n3)C2)nc(-c2cccc(OCC(O)CNC)c2)nc1N1CCOCC1.
What is the InChIKey of 1-[4-[4-[[5-ethyl-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]amino]oxolan-2-yl]-3-[4-(2-imidazol-1-yl-4-pyridinyl)-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is AHZSACVXZKZXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H64N12O7/c1-5-41-49(60-48(61-51(41)62-16-19-66-20-17-62)34-7-6-8-39(21-34)68-29-37(64)25-52-3)57-36-23-44(70-28-36)42-10-9-40(69-30-38(65)26-53-4)24-43(42)50-58-46(32(2)47(59-50)56-35-12-18-67-27-35)33-11-13-55-45(22-33)63-15-14-54-31-63/h6-11,13-15,21-22,24,31,35-38,44,52-53,64-65H,5,12,16-20,23,25-30H2,1-4H3,(H,56,58,59)(H,57,60,61).
What are the key properties of 1-[4-[4-[[5-ethyl-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]amino]oxolan-2-yl]-3-[4-(2-imidazol-1-yl-4-pyridinyl)-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[4-[4-[[5-ethyl-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]amino]oxolan-2-yl]-3-[4-(2-imidazol-1-yl-4-pyridinyl)-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 957.15 g/mol, XLogP of 4.62, 21 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[5-ethyl-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-morpholin-4-ylpyrimidin-4-yl]amino]oxolan-2-yl]-3-[4-(2-imidazol-1-yl-4-pyridinyl)-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 123476692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).