morpholin-4-yl-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]amino]phenyl]methanone

C25H26F3N5O2S — CID 164823949

About morpholin-4-yl-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]amino]phenyl]methanone

morpholin-4-yl-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]amino]phenyl]methanone (PubChem CID 164823949) has the molecular formula C25H26F3N5O2S and a molecular weight of 517.58 g/mol. Its IUPAC name is morpholin-4-yl-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]amino]phenyl]methanone.

Molecular Properties

• Compound Name: morpholin-4-yl-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]amino]phenyl]methanone
• PubChem CID: 164823949
• Molecular Formula: C25H26F3N5O2S
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.18
• IUPAC Name: morpholin-4-yl-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]amino]phenyl]methanone
• SMILES: O=C(c1ccc(NC2CC3(C2)CN(c2ncnc4sc(CC(F)(F)F)cc24)C3)cc1)N1CCOCC1
• InChI: InChI=1S/C25H26F3N5O2S/c26-25(27,28)12-19-9-20-21(29-15-30-22(20)36-19)33-13-24(14-33)10-18(11-24)31-17-3-1-16(2-4-17)23(34)32-5-7-35-8-6-32/h1-4,9,15,18,31H,5-8,10-14H2
• InChIKey: UNSXQAFUFQEUBN-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]amino]phenyl]methanone?

The IUPAC name of morpholin-4-yl-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]amino]phenyl]methanone (CID 164823949) is morpholin-4-yl-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]amino]phenyl]methanone.

What is the SMILES notation for morpholin-4-yl-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]amino]phenyl]methanone?

The canonical SMILES for morpholin-4-yl-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]amino]phenyl]methanone is O=C(c1ccc(NC2CC3(C2)CN(c2ncnc4sc(CC(F)(F)F)cc24)C3)cc1)N1CCOCC1.

What is the InChIKey of morpholin-4-yl-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]amino]phenyl]methanone?

The InChIKey is UNSXQAFUFQEUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2S/c26-25(27,28)12-19-9-20-21(29-15-30-22(20)36-19)33-13-24(14-33)10-18(11-24)31-17-3-1-16(2-4-17)23(34)32-5-7-35-8-6-32/h1-4,9,15,18,31H,5-8,10-14H2.

What are the key properties of morpholin-4-yl-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]amino]phenyl]methanone?

morpholin-4-yl-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]amino]phenyl]methanone has a molecular weight of 517.58 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for morpholin-4-yl-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]amino]phenyl]methanone is sourced from PubChem (CID 164823949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).