1-[3-[4-(4-cyclopropyl-3-ethylpiperazin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C29H40N6O3 — CID 123370079

About 1-[3-[4-(4-cyclopropyl-3-ethylpiperazin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(4-cyclopropyl-3-ethylpiperazin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 123370079) has the molecular formula C29H40N6O3 and a molecular weight of 520.68 g/mol. Its IUPAC name is 1-[3-[4-(4-cyclopropyl-3-ethylpiperazin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[4-(4-cyclopropyl-3-ethylpiperazin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 123370079
• Molecular Formula: C29H40N6O3
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.32
• IUPAC Name: 1-[3-[4-(4-cyclopropyl-3-ethylpiperazin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CCC1CN(c2nc(-c3cccc(OCC(O)CNC)c3)nc(-c3c(C)noc3C)c2C)CCN1C1CC1
• InChI: InChI=1S/C29H40N6O3/c1-6-22-16-34(12-13-35(22)23-10-11-23)29-18(2)27(26-19(3)33-38-20(26)4)31-28(32-29)21-8-7-9-25(14-21)37-17-24(36)15-30-5/h7-9,14,22-24,30,36H,6,10-13,15-17H2,1-5H3
• InChIKey: FPXXZFZHSCVHOY-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 99.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-cyclopropyl-3-ethylpiperazin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of 1-[3-[4-(4-cyclopropyl-3-ethylpiperazin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 123370079) is 1-[3-[4-(4-cyclopropyl-3-ethylpiperazin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for 1-[3-[4-(4-cyclopropyl-3-ethylpiperazin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for 1-[3-[4-(4-cyclopropyl-3-ethylpiperazin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CCC1CN(c2nc(-c3cccc(OCC(O)CNC)c3)nc(-c3c(C)noc3C)c2C)CCN1C1CC1.

What is the InChIKey of 1-[3-[4-(4-cyclopropyl-3-ethylpiperazin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is FPXXZFZHSCVHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O3/c1-6-22-16-34(12-13-35(22)23-10-11-23)29-18(2)27(26-19(3)33-38-20(26)4)31-28(32-29)21-8-7-9-25(14-21)37-17-24(36)15-30-5/h7-9,14,22-24,30,36H,6,10-13,15-17H2,1-5H3.

What are the key properties of 1-[3-[4-(4-cyclopropyl-3-ethylpiperazin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

1-[3-[4-(4-cyclopropyl-3-ethylpiperazin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 520.68 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(4-cyclopropyl-3-ethylpiperazin-1-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 123370079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).