1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C25H32N6O5S — CID 118881088

About 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881088) has the molecular formula C25H32N6O5S and a molecular weight of 528.64 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 118881088
• Molecular Formula: C25H32N6O5S
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.22
• IUPAC Name: 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3C[C@H]4C[C@@H]3CN4S(C)(=O)=O)n2)c1
• InChI: InChI=1S/C25H32N6O5S/c1-15-24(16(2)36-29-15)22-10-23(30-12-19-9-18(30)13-31(19)37(4,33)34)28-25(27-22)17-6-5-7-21(8-17)35-14-20(32)11-26-3/h5-8,10,18-20,26,32H,9,11-14H2,1-4H3/t18-,19-,20?/m1/s1
• InChIKey: REAXGQCKRZNGQA-LEAGNCFPSA-N
• XLogP: 1.60
• TPSA: 133.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881088) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3C[C@H]4C[C@@H]3CN4S(C)(=O)=O)n2)c1.

What is the InChIKey of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is REAXGQCKRZNGQA-LEAGNCFPSA-N. The full InChI is InChI=1S/C25H32N6O5S/c1-15-24(16(2)36-29-15)22-10-23(30-12-19-9-18(30)13-31(19)37(4,33)34)28-25(27-22)17-6-5-7-21(8-17)35-14-20(32)11-26-3/h5-8,10,18-20,26,32H,9,11-14H2,1-4H3/t18-,19-,20?/m1/s1.

What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 528.64 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1R,4R)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).