[1-[[5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol

C22H25F3N4O2S — CID 58117604

About [1-[[5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol

[1-[[5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (PubChem CID 58117604) has the molecular formula C22H25F3N4O2S and a molecular weight of 466.53 g/mol. Its IUPAC name is [1-[[5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol.

Molecular Properties

• Compound Name: [1-[[5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
• PubChem CID: 58117604
• Molecular Formula: C22H25F3N4O2S
• Molecular Weight: 466.53 g/mol
• Exact Mass: 466.17
• IUPAC Name: [1-[[5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
• SMILES: O=S1CCc2nc(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)nc(NC3(CO)CC3)c21
• InChI: InChI=1S/C22H25F3N4O2S/c23-22(24,25)16-3-1-14(2-4-16)15-5-10-29(11-6-15)20-26-17-7-12-32(31)18(17)19(27-20)28-21(13-30)8-9-21/h1-4,15,30H,5-13H2,(H,26,27,28)
• InChIKey: HEXSTODCYIDYEZ-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.53
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[[5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?

The IUPAC name of [1-[[5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol (CID 58117604) is [1-[[5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol.

What is the SMILES notation for [1-[[5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?

The canonical SMILES for [1-[[5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is O=S1CCc2nc(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)nc(NC3(CO)CC3)c21.

What is the InChIKey of [1-[[5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?

The InChIKey is HEXSTODCYIDYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2S/c23-22(24,25)16-3-1-14(2-4-16)15-5-10-29(11-6-15)20-26-17-7-12-32(31)18(17)19(27-20)28-21(13-30)8-9-21/h1-4,15,30H,5-13H2,(H,26,27,28).

What are the key properties of [1-[[5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol?

[1-[[5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol has a molecular weight of 466.53 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol is sourced from PubChem (CID 58117604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).