[1-[[(5S)-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]spiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol

C22H27F5N6O2S2 — CID 176868090

About [1-[[(5S)-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]spiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol

[1-[[(5S)-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]spiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol (PubChem CID 176868090) has the molecular formula C22H27F5N6O2S2 and a molecular weight of 566.62 g/mol. Its IUPAC name is [1-[[(5S)-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]spiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol.

Molecular Properties

• Compound Name: [1-[[(5S)-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]spiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
• PubChem CID: 176868090
• Molecular Formula: C22H27F5N6O2S2
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.16
• IUPAC Name: [1-[[(5S)-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]spiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
• SMILES: O=[S@]1CC2(CC2)c2nc(N3CCC(c4ncc(S(F)(F)(F)(F)F)cn4)CC3)nc(NC3(CO)CCC3)c21
• InChI: InChI=1S/C22H27F5N6O2S2/c23-37(24,25,26,27)15-10-28-18(29-11-15)14-2-8-33(9-3-14)20-30-17-16(36(35)13-21(17)6-7-21)19(31-20)32-22(12-34)4-1-5-22/h10-11,14,34H,1-9,12-13H2,(H,30,31,32)/t36-/m0/s1
• InChIKey: BDWHRLKNITZDLT-BHVANESWSA-N
• XLogP: 4.79
• TPSA: 104.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[[(5S)-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]spiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol?

The IUPAC name of [1-[[(5S)-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]spiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol (CID 176868090) is [1-[[(5S)-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]spiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol.

What is the SMILES notation for [1-[[(5S)-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]spiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol?

The canonical SMILES for [1-[[(5S)-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]spiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol is O=[S@]1CC2(CC2)c2nc(N3CCC(c4ncc(S(F)(F)(F)(F)F)cn4)CC3)nc(NC3(CO)CCC3)c21.

What is the InChIKey of [1-[[(5S)-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]spiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol?

The InChIKey is BDWHRLKNITZDLT-BHVANESWSA-N. The full InChI is InChI=1S/C22H27F5N6O2S2/c23-37(24,25,26,27)15-10-28-18(29-11-15)14-2-8-33(9-3-14)20-30-17-16(36(35)13-21(17)6-7-21)19(31-20)32-22(12-34)4-1-5-22/h10-11,14,34H,1-9,12-13H2,(H,30,31,32)/t36-/m0/s1.

What are the key properties of [1-[[(5S)-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]spiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol?

[1-[[(5S)-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]spiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol has a molecular weight of 566.62 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(5S)-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]spiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176868090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).