(2R)-1-[4-chloro-3-[4-(2,7-diazaspiro[3.4]octan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C26H33ClN6O3 — CID 142729626

About (2R)-1-[4-chloro-3-[4-(2,7-diazaspiro[3.4]octan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

(2R)-1-[4-chloro-3-[4-(2,7-diazaspiro[3.4]octan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 142729626) has the molecular formula C26H33ClN6O3 and a molecular weight of 513.04 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[4-(2,7-diazaspiro[3.4]octan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-chloro-3-[4-(2,7-diazaspiro[3.4]octan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 142729626
• Molecular Formula: C26H33ClN6O3
• Molecular Weight: 513.04 g/mol
• Exact Mass: 512.23
• IUPAC Name: (2R)-1-[4-chloro-3-[4-(2,7-diazaspiro[3.4]octan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCNC4)C3)n2)c1
• InChI: InChI=1S/C26H33ClN6O3/c1-15-23(22-16(2)32-36-17(22)3)30-24(31-25(15)33-13-26(14-33)7-8-29-12-26)20-9-19(5-6-21(20)27)35-11-18(34)10-28-4/h5-6,9,18,28-29,34H,7-8,10-14H2,1-4H3/t18-/m1/s1
• InChIKey: RPOXINXDOAHHBV-GOSISDBHSA-N
• XLogP: 3.14
• TPSA: 108.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.04
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-chloro-3-[4-(2,7-diazaspiro[3.4]octan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of (2R)-1-[4-chloro-3-[4-(2,7-diazaspiro[3.4]octan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 142729626) is (2R)-1-[4-chloro-3-[4-(2,7-diazaspiro[3.4]octan-2-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 (2R)-1-[4-chloro-3-[4-(2,7-diazaspiro[3.4]octan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for (2R)-1-[4-chloro-3-[4-(2,7-diazaspiro[3.4]octan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCNC4)C3)n2)c1.

What is the InChIKey of (2R)-1-[4-chloro-3-[4-(2,7-diazaspiro[3.4]octan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is RPOXINXDOAHHBV-GOSISDBHSA-N. The full InChI is InChI=1S/C26H33ClN6O3/c1-15-23(22-16(2)32-36-17(22)3)30-24(31-25(15)33-13-26(14-33)7-8-29-12-26)20-9-19(5-6-21(20)27)35-11-18(34)10-28-4/h5-6,9,18,28-29,34H,7-8,10-14H2,1-4H3/t18-/m1/s1.

What are the key properties of (2R)-1-[4-chloro-3-[4-(2,7-diazaspiro[3.4]octan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

(2R)-1-[4-chloro-3-[4-(2,7-diazaspiro[3.4]octan-2-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 513.04 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-chloro-3-[4-(2,7-diazaspiro[3.4]octan-2-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 142729626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).