(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C26H32Cl2FN5O3 — CID 157256539

About (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 157256539) has the molecular formula C26H32Cl2FN5O3 and a molecular weight of 552.48 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 157256539
• Molecular Formula: C26H32Cl2FN5O3
• Molecular Weight: 552.48 g/mol
• Exact Mass: 551.19
• IUPAC Name: (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(C[C@H]3CCN(C)C[C@H]3F)c(Cl)c(-c3c(C)noc3C)n2)c1
• InChI: InChI=1S/C26H32Cl2FN5O3/c1-14-23(15(2)37-33-14)25-24(28)22(9-16-7-8-34(4)12-21(16)29)31-26(32-25)19-10-18(5-6-20(19)27)36-13-17(35)11-30-3/h5-6,10,16-17,21,30,35H,7-9,11-13H2,1-4H3/t16-,17-,21-/m1/s1
• InChIKey: CWRCFSMTCIKQQW-CBGDNZLLSA-N
• XLogP: 4.51
• TPSA: 96.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.48
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 157256539) is (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(C[C@H]3CCN(C)C[C@H]3F)c(Cl)c(-c3c(C)noc3C)n2)c1.

What is the InChIKey of (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is CWRCFSMTCIKQQW-CBGDNZLLSA-N. The full InChI is InChI=1S/C26H32Cl2FN5O3/c1-14-23(15(2)37-33-14)25-24(28)22(9-16-7-8-34(4)12-21(16)29)31-26(32-25)19-10-18(5-6-20(19)27)36-13-17(35)11-30-3/h5-6,10,16-17,21,30,35H,7-9,11-13H2,1-4H3/t16-,17-,21-/m1/s1.

What are the key properties of (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 552.48 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 157256539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).