[(2S)-2-(methoxymethyl)morpholin-4-yl]-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]methanone

C28H32F3N5O3S — CID 164823976

About [(2S)-2-(methoxymethyl)morpholin-4-yl]-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]methanone

[(2S)-2-(methoxymethyl)morpholin-4-yl]-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]methanone (PubChem CID 164823976) has the molecular formula C28H32F3N5O3S and a molecular weight of 575.66 g/mol. Its IUPAC name is [(2S)-2-(methoxymethyl)morpholin-4-yl]-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-(methoxymethyl)morpholin-4-yl]-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]methanone
• PubChem CID: 164823976
• Molecular Formula: C28H32F3N5O3S
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.22
• IUPAC Name: [(2S)-2-(methoxymethyl)morpholin-4-yl]-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]methanone
• SMILES: COC[C@@H]1CN(C(=O)c2ccc(NC3CC4(CCN(c5ncnc6sc(CC(F)(F)F)cc56)C4)C3)cc2)CCO1
• InChI: InChI=1S/C28H32F3N5O3S/c1-38-15-21-14-35(8-9-39-21)26(37)18-2-4-19(5-3-18)34-20-11-27(12-20)6-7-36(16-27)24-23-10-22(13-28(29,30)31)40-25(23)33-17-32-24/h2-5,10,17,20-21,34H,6-9,11-16H2,1H3/t20?,21-,27?/m0/s1
• InChIKey: GJXDUNFLTYLTGJ-NOSKCJGJSA-N
• XLogP: 4.75
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(methoxymethyl)morpholin-4-yl]-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]methanone?

The IUPAC name of [(2S)-2-(methoxymethyl)morpholin-4-yl]-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]methanone (CID 164823976) is [(2S)-2-(methoxymethyl)morpholin-4-yl]-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]methanone.

What is the SMILES notation for [(2S)-2-(methoxymethyl)morpholin-4-yl]-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]methanone?

The canonical SMILES for [(2S)-2-(methoxymethyl)morpholin-4-yl]-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]methanone is COC[C@@H]1CN(C(=O)c2ccc(NC3CC4(CCN(c5ncnc6sc(CC(F)(F)F)cc56)C4)C3)cc2)CCO1.

What is the InChIKey of [(2S)-2-(methoxymethyl)morpholin-4-yl]-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]methanone?

The InChIKey is GJXDUNFLTYLTGJ-NOSKCJGJSA-N. The full InChI is InChI=1S/C28H32F3N5O3S/c1-38-15-21-14-35(8-9-39-21)26(37)18-2-4-19(5-3-18)34-20-11-27(12-20)6-7-36(16-27)24-23-10-22(13-28(29,30)31)40-25(23)33-17-32-24/h2-5,10,17,20-21,34H,6-9,11-16H2,1H3/t20?,21-,27?/m0/s1.

What are the key properties of [(2S)-2-(methoxymethyl)morpholin-4-yl]-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]methanone?

[(2S)-2-(methoxymethyl)morpholin-4-yl]-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]methanone has a molecular weight of 575.66 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(methoxymethyl)morpholin-4-yl]-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 164823976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).