1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(7-methylsulfonylpyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C27H29N7O5S — CID 123589299

About 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(7-methylsulfonylpyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(7-methylsulfonylpyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 123589299) has the molecular formula C27H29N7O5S and a molecular weight of 563.64 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(7-methylsulfonylpyrrolo[2,3-d]pyrimidin-5-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)-5-methyl-6-(7-methylsulfonylpyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 123589299
• Molecular Formula: C27H29N7O5S
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.20
• IUPAC Name: 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(7-methylsulfonylpyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(-c3cn(S(C)(=O)=O)c4ncncc34)n2)c1
• InChI: InChI=1S/C27H29N7O5S/c1-15-24(22-12-34(40(5,36)37)27-21(22)11-29-14-30-27)31-26(32-25(15)23-16(2)33-39-17(23)3)18-7-6-8-20(9-18)38-13-19(35)10-28-4/h6-9,11-12,14,19,28,35H,10,13H2,1-5H3
• InChIKey: NPGWRGQQCJINAT-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 158.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(7-methylsulfonylpyrrolo[2,3-d]pyrimidin-5-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)-5-methyl-6-(7-methylsulfonylpyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 123589299) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(7-methylsulfonylpyrrolo[2,3-d]pyrimidin-5-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)-5-methyl-6-(7-methylsulfonylpyrrolo[2,3-d]pyrimidin-5-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)-5-methyl-6-(7-methylsulfonylpyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(-c3cn(S(C)(=O)=O)c4ncncc34)n2)c1.

What is the InChIKey of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(7-methylsulfonylpyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is NPGWRGQQCJINAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O5S/c1-15-24(22-12-34(40(5,36)37)27-21(22)11-29-14-30-27)31-26(32-25(15)23-16(2)33-39-17(23)3)18-7-6-8-20(9-18)38-13-19(35)10-28-4/h6-9,11-12,14,19,28,35H,10,13H2,1-5H3.

What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(7-methylsulfonylpyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(7-methylsulfonylpyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 563.64 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(7-methylsulfonylpyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 123589299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).