1-[3-[4-amino-5-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone;oxolane

C53H79N11O8 — CID 145047967

About 1-[3-[4-amino-5-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone;oxolane

1-[3-[4-amino-5-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone;oxolane (PubChem CID 145047967) has the molecular formula C53H79N11O8 and a molecular weight of 998.28 g/mol. Its IUPAC name is 1-[3-[4-amino-5-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone;oxolane.

Molecular Properties

• Compound Name: 1-[3-[4-amino-5-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone;oxolane
• PubChem CID: 145047967
• Molecular Formula: C53H79N11O8
• Molecular Weight: 998.28 g/mol
• Exact Mass: 997.61
• IUPAC Name: 1-[3-[4-amino-5-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone;oxolane
• SMILES: C1CCOC1.CCNCC(O)COc1cccc(-c2nc(N)c(C)c(N3CC4CCC(C3)O4)n2)c1.CNCC(O)COc1cccc(-c2nc(N3CCN(C(C)=O)C(C)C3)c(C)c(N(C)C3CCOC3)n2)c1
• InChI: InChI=1S/C27H40N6O4.C22H31N5O3.C4H8O/c1-18-15-32(10-11-33(18)20(3)34)27-19(2)26(31(5)22-9-12-36-16-22)29-25(30-27)21-7-6-8-24(13-21)37-17-23(35)14-28-4;1-3-24-10-16(28)13-29-17-6-4-5-15(9-17)21-25-20(23)14(2)22(26-21)27-11-18-7-8-19(12-27)30-18;1-2-4-5-3-1/h6-8,13,18,22-23,28,35H,9-12,14-17H2,1-5H3;4-6,9,16,18-19,24,28H,3,7-8,10-13H2,1-2H3,(H2,23,25,26);1-4H2
• InChIKey: QOQMCJGSBOSJEH-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 218.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.28
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-5-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone;oxolane?

The IUPAC name of 1-[3-[4-amino-5-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone;oxolane (CID 145047967) is 1-[3-[4-amino-5-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone;oxolane.

What is the SMILES notation for 1-[3-[4-amino-5-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone;oxolane?

The canonical SMILES for 1-[3-[4-amino-5-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone;oxolane is C1CCOC1.CCNCC(O)COc1cccc(-c2nc(N)c(C)c(N3CC4CCC(C3)O4)n2)c1.CNCC(O)COc1cccc(-c2nc(N3CCN(C(C)=O)C(C)C3)c(C)c(N(C)C3CCOC3)n2)c1.

What is the InChIKey of 1-[3-[4-amino-5-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone;oxolane?

The InChIKey is QOQMCJGSBOSJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O4.C22H31N5O3.C4H8O/c1-18-15-32(10-11-33(18)20(3)34)27-19(2)26(31(5)22-9-12-36-16-22)29-25(30-27)21-7-6-8-24(13-21)37-17-23(35)14-28-4;1-3-24-10-16(28)13-29-17-6-4-5-15(9-17)21-25-20(23)14(2)22(26-21)27-11-18-7-8-19(12-27)30-18;1-2-4-5-3-1/h6-8,13,18,22-23,28,35H,9-12,14-17H2,1-5H3;4-6,9,16,18-19,24,28H,3,7-8,10-13H2,1-2H3,(H2,23,25,26);1-4H2.

What are the key properties of 1-[3-[4-amino-5-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone;oxolane?

1-[3-[4-amino-5-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone;oxolane has a molecular weight of 998.28 g/mol, XLogP of 4.24, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-5-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-[methyl(oxolan-3-yl)amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone;oxolane is sourced from PubChem (CID 145047967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).