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

C20H23F7N6O2S2 — CID 176869157

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

[1-[[6,6-difluoro-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (PubChem CID 176869157) has the molecular formula C20H23F7N6O2S2 and a molecular weight of 576.56 g/mol. Its IUPAC name is [1-[[6,6-difluoro-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.

Molecular Properties

• Compound Name: [1-[[6,6-difluoro-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
• PubChem CID: 176869157
• Molecular Formula: C20H23F7N6O2S2
• Molecular Weight: 576.56 g/mol
• Exact Mass: 576.12
• IUPAC Name: [1-[[6,6-difluoro-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
• SMILES: O=S1c2c(nc(N3CCC(c4ncc(S(F)(F)(F)(F)F)cn4)CC3)nc2NC2(CO)CCC2)CC1(F)F
• InChI: InChI=1S/C20H23F7N6O2S2/c21-20(22)8-14-15(36(20)35)17(32-19(11-34)4-1-5-19)31-18(30-14)33-6-2-12(3-7-33)16-28-9-13(10-29-16)37(23,24,25,26)27/h9-10,12,34H,1-8,11H2,(H,30,31,32)
• InChIKey: LTJCULYOAATVQU-UHFFFAOYSA-N
• XLogP: 4.89
• 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	576.56
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [1-[[6,6-difluoro-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol (CID 176869157) is [1-[[6,6-difluoro-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.

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

The canonical SMILES for [1-[[6,6-difluoro-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is O=S1c2c(nc(N3CCC(c4ncc(S(F)(F)(F)(F)F)cn4)CC3)nc2NC2(CO)CCC2)CC1(F)F.

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

The InChIKey is LTJCULYOAATVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F7N6O2S2/c21-20(22)8-14-15(36(20)35)17(32-19(11-34)4-1-5-19)31-18(30-14)33-6-2-12(3-7-33)16-28-9-13(10-29-16)37(23,24,25,26)27/h9-10,12,34H,1-8,11H2,(H,30,31,32).

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

[1-[[6,6-difluoro-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol has a molecular weight of 576.56 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[6,6-difluoro-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176869157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).