1-(ethylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol

C53H65N11O6 — CID 144708214

About 1-(ethylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol

1-(ethylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol (PubChem CID 144708214) has the molecular formula C53H65N11O6 and a molecular weight of 952.17 g/mol. Its IUPAC name is 1-(ethylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-(ethylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol
• PubChem CID: 144708214
• Molecular Formula: C53H65N11O6
• Molecular Weight: 952.17 g/mol
• Exact Mass: 951.51
• IUPAC Name: 1-(ethylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol
• SMILES: CCNCC(O)COc1cccc(-c2cc(N(C)C3CCOCC3)nc(-c3ccncc3)n2)c1.CNCC(O)COc1cccc(-c2cc(N(C)C3CCOCC3)nc(-c3cnc4[nH]ccc4c3)n2)c1
• InChI: InChI=1S/C27H32N6O3.C26H33N5O3/c1-28-16-22(34)17-36-23-5-3-4-18(13-23)24-14-25(33(2)21-7-10-35-11-8-21)32-27(31-24)20-12-19-6-9-29-26(19)30-15-20;1-3-27-17-22(32)18-34-23-6-4-5-20(15-23)24-16-25(31(2)21-9-13-33-14-10-21)30-26(29-24)19-7-11-28-12-8-19/h3-6,9,12-15,21-22,28,34H,7-8,10-11,16-17H2,1-2H3,(H,29,30);4-8,11-12,15-16,21-22,27,32H,3,9-10,13-14,17-18H2,1-2H3
• InChIKey: DTOHHSXZIJJSFA-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 201.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.17
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol?

The IUPAC name of 1-(ethylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol (CID 144708214) is 1-(ethylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol.

What is the SMILES notation for 1-(ethylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol?

The canonical SMILES for 1-(ethylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol is CCNCC(O)COc1cccc(-c2cc(N(C)C3CCOCC3)nc(-c3ccncc3)n2)c1.CNCC(O)COc1cccc(-c2cc(N(C)C3CCOCC3)nc(-c3cnc4[nH]ccc4c3)n2)c1.

What is the InChIKey of 1-(ethylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol?

The InChIKey is DTOHHSXZIJJSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3.C26H33N5O3/c1-28-16-22(34)17-36-23-5-3-4-18(13-23)24-14-25(33(2)21-7-10-35-11-8-21)32-27(31-24)20-12-19-6-9-29-26(19)30-15-20;1-3-27-17-22(32)18-34-23-6-4-5-20(15-23)24-16-25(31(2)21-9-13-33-14-10-21)30-26(29-24)19-7-11-28-12-8-19/h3-6,9,12-15,21-22,28,34H,7-8,10-11,16-17H2,1-2H3,(H,29,30);4-8,11-12,15-16,21-22,27,32H,3,9-10,13-14,17-18H2,1-2H3.

What are the key properties of 1-(ethylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol?

1-(ethylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol has a molecular weight of 952.17 g/mol, XLogP of 6.43, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(ethylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 144708214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).