[1-[[6,6-dimethyl-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

C22H29F5N6O2S2 — CID 176867933

About [1-[[6,6-dimethyl-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-dimethyl-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 176867933) has the molecular formula C22H29F5N6O2S2 and a molecular weight of 568.64 g/mol. Its IUPAC name is [1-[[6,6-dimethyl-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-dimethyl-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: 176867933
• Molecular Formula: C22H29F5N6O2S2
• Molecular Weight: 568.64 g/mol
• Exact Mass: 568.17
• IUPAC Name: [1-[[6,6-dimethyl-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: CC1(C)Cc2nc(N3CCC(c4ncc(S(F)(F)(F)(F)F)cn4)CC3)nc(NC3(CO)CCC3)c2S1=O
• InChI: InChI=1S/C22H29F5N6O2S2/c1-21(2)10-16-17(36(21)35)19(32-22(13-34)6-3-7-22)31-20(30-16)33-8-4-14(5-9-33)18-28-11-15(12-29-18)37(23,24,25,26)27/h11-12,14,34H,3-10,13H2,1-2H3,(H,30,31,32)
• InChIKey: CKJZSRCBAMCHFF-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 104.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.64
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[[6,6-dimethyl-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-dimethyl-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 176867933) is [1-[[6,6-dimethyl-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-dimethyl-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-dimethyl-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 CC1(C)Cc2nc(N3CCC(c4ncc(S(F)(F)(F)(F)F)cn4)CC3)nc(NC3(CO)CCC3)c2S1=O.

What is the InChIKey of [1-[[6,6-dimethyl-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 CKJZSRCBAMCHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F5N6O2S2/c1-21(2)10-16-17(36(21)35)19(32-22(13-34)6-3-7-22)31-20(30-16)33-8-4-14(5-9-33)18-28-11-15(12-29-18)37(23,24,25,26)27/h11-12,14,34H,3-10,13H2,1-2H3,(H,30,31,32).

What are the key properties of [1-[[6,6-dimethyl-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-dimethyl-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 568.64 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[6,6-dimethyl-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 176867933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).