8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-[2-methyl-2-[(S)-methylsulfinyl]propyl]-8-azaspiro[4.5]decane

C26H32Cl2N4OS2 — CID 139427855

About 8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-[2-methyl-2-[(S)-methylsulfinyl]propyl]-8-azaspiro[4.5]decane

8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-[2-methyl-2-[(S)-methylsulfinyl]propyl]-8-azaspiro[4.5]decane (PubChem CID 139427855) has the molecular formula C26H32Cl2N4OS2 and a molecular weight of 551.61 g/mol. Its IUPAC name is 8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-[2-methyl-2-[(S)-methylsulfinyl]propyl]-8-azaspiro[4.5]decane.

Molecular Properties

• Compound Name: 8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-[2-methyl-2-[(S)-methylsulfinyl]propyl]-8-azaspiro[4.5]decane
• PubChem CID: 139427855
• Molecular Formula: C26H32Cl2N4OS2
• Molecular Weight: 551.61 g/mol
• Exact Mass: 550.14
• IUPAC Name: 8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-[2-methyl-2-[(S)-methylsulfinyl]propyl]-8-azaspiro[4.5]decane
• SMILES: C[S@](=O)C(C)(C)CC1CCC2(CCN(c3ncc(Sc4cccc(Cl)c4Cl)c4nccn34)CC2)C1
• InChI: InChI=1S/C26H32Cl2N4OS2/c1-25(2,35(3)33)15-18-7-8-26(16-18)9-12-31(13-10-26)24-30-17-21(23-29-11-14-32(23)24)34-20-6-4-5-19(27)22(20)28/h4-6,11,14,17-18H,7-10,12-13,15-16H2,1-3H3/t18?,35-/m0/s1
• InChIKey: YLVMHUIJTYHFGX-DGRCOLJNSA-N
• XLogP: 7.12
• TPSA: 50.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-[2-methyl-2-[(S)-methylsulfinyl]propyl]-8-azaspiro[4.5]decane?

The IUPAC name of 8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-[2-methyl-2-[(S)-methylsulfinyl]propyl]-8-azaspiro[4.5]decane (CID 139427855) is 8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-[2-methyl-2-[(S)-methylsulfinyl]propyl]-8-azaspiro[4.5]decane.

What is the SMILES notation for 8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-[2-methyl-2-[(S)-methylsulfinyl]propyl]-8-azaspiro[4.5]decane?

The canonical SMILES for 8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-[2-methyl-2-[(S)-methylsulfinyl]propyl]-8-azaspiro[4.5]decane is C[S@](=O)C(C)(C)CC1CCC2(CCN(c3ncc(Sc4cccc(Cl)c4Cl)c4nccn34)CC2)C1.

What is the InChIKey of 8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-[2-methyl-2-[(S)-methylsulfinyl]propyl]-8-azaspiro[4.5]decane?

The InChIKey is YLVMHUIJTYHFGX-DGRCOLJNSA-N. The full InChI is InChI=1S/C26H32Cl2N4OS2/c1-25(2,35(3)33)15-18-7-8-26(16-18)9-12-31(13-10-26)24-30-17-21(23-29-11-14-32(23)24)34-20-6-4-5-19(27)22(20)28/h4-6,11,14,17-18H,7-10,12-13,15-16H2,1-3H3/t18?,35-/m0/s1.

What are the key properties of 8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-[2-methyl-2-[(S)-methylsulfinyl]propyl]-8-azaspiro[4.5]decane?

8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-[2-methyl-2-[(S)-methylsulfinyl]propyl]-8-azaspiro[4.5]decane has a molecular weight of 551.61 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[8-(2,3-dichlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-3-[2-methyl-2-[(S)-methylsulfinyl]propyl]-8-azaspiro[4.5]decane is sourced from PubChem (CID 139427855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).