1-[3-[4-(2,3-dimethylimidazol-4-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol

C52H72N12O6 — CID 145047695

About 1-[3-[4-(2,3-dimethylimidazol-4-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol

1-[3-[4-(2,3-dimethylimidazol-4-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 145047695) has the molecular formula C52H72N12O6 and a molecular weight of 961.23 g/mol. Its IUPAC name is 1-[3-[4-(2,3-dimethylimidazol-4-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[4-(2,3-dimethylimidazol-4-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
• PubChem CID: 145047695
• Molecular Formula: C52H72N12O6
• Molecular Weight: 961.23 g/mol
• Exact Mass: 960.57
• IUPAC Name: 1-[3-[4-(2,3-dimethylimidazol-4-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol
• SMILES: CNCC(O)COc1cccc(-c2nc(-c3cnc(C)n3C)cc(N(C)C3CCOCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(-c3cnn(CC(C)C)c3)cc(N(C)C3CCOCC3)n2)c1
• InChI: InChI=1S/C27H38N6O3.C25H34N6O3/c1-19(2)16-33-17-21(14-29-33)25-13-26(32(4)22-8-10-35-11-9-22)31-27(30-25)20-6-5-7-24(12-20)36-18-23(34)15-28-3;1-17-27-15-23(30(17)3)22-13-24(31(4)19-8-10-33-11-9-19)29-25(28-22)18-6-5-7-21(12-18)34-16-20(32)14-26-2/h5-7,12-14,17,19,22-23,28,34H,8-11,15-16,18H2,1-4H3;5-7,12-13,15,19-20,26,32H,8-11,14,16H2,1-4H3
• InChIKey: SWMCFGYIIFBATC-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 195.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.23
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2,3-dimethylimidazol-4-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol?

The IUPAC name of 1-[3-[4-(2,3-dimethylimidazol-4-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol (CID 145047695) is 1-[3-[4-(2,3-dimethylimidazol-4-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol.

What is the SMILES notation for 1-[3-[4-(2,3-dimethylimidazol-4-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol?

The canonical SMILES for 1-[3-[4-(2,3-dimethylimidazol-4-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3cnc(C)n3C)cc(N(C)C3CCOCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(-c3cnn(CC(C)C)c3)cc(N(C)C3CCOCC3)n2)c1.

What is the InChIKey of 1-[3-[4-(2,3-dimethylimidazol-4-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol?

The InChIKey is SWMCFGYIIFBATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O3.C25H34N6O3/c1-19(2)16-33-17-21(14-29-33)25-13-26(32(4)22-8-10-35-11-9-22)31-27(30-25)20-6-5-7-24(12-20)36-18-23(34)15-28-3;1-17-27-15-23(30(17)3)22-13-24(31(4)19-8-10-33-11-9-19)29-25(28-22)18-6-5-7-21(12-18)34-16-20(32)14-26-2/h5-7,12-14,17,19,22-23,28,34H,8-11,15-16,18H2,1-4H3;5-7,12-13,15,19-20,26,32H,8-11,14,16H2,1-4H3.

What are the key properties of 1-[3-[4-(2,3-dimethylimidazol-4-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol?

1-[3-[4-(2,3-dimethylimidazol-4-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 961.23 g/mol, XLogP of 5.66, 20 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(2,3-dimethylimidazol-4-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 145047695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).