4-[2-[[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide

C30H33Cl3N8O3S — CID 121253948

About 4-[2-[[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide

4-[2-[[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121253948) has the molecular formula C30H33Cl3N8O3S and a molecular weight of 692.07 g/mol. Its IUPAC name is 4-[2-[[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
• PubChem CID: 121253948
• Molecular Formula: C30H33Cl3N8O3S
• Molecular Weight: 692.07 g/mol
• Exact Mass: 690.15
• IUPAC Name: 4-[2-[[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N2CCC[C@@H](Nc3ncc4nc(Nc5c(Cl)cc(Cl)cc5Cl)n(C5CCC(C(N)=O)CC5)c4n3)C2)cc1
• InChI: InChI=1S/C30H33Cl3N8O3S/c1-17-4-10-22(11-5-17)45(43,44)40-12-2-3-20(16-40)36-29-35-15-25-28(39-29)41(21-8-6-18(7-9-21)27(34)42)30(37-25)38-26-23(32)13-19(31)14-24(26)33/h4-5,10-11,13-15,18,20-21H,2-3,6-9,12,16H2,1H3,(H2,34,42)(H,37,38)(H,35,36,39)/t18?,20-,21?/m1/s1
• InChIKey: LXLAAXYGMGHMEX-VEDCXYSMSA-N
• XLogP: 6.32
• TPSA: 148.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.07
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[2-[[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide (CID 121253948) is 4-[2-[[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[2-[[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[2-[[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@@H](Nc3ncc4nc(Nc5c(Cl)cc(Cl)cc5Cl)n(C5CCC(C(N)=O)CC5)c4n3)C2)cc1.

What is the InChIKey of 4-[2-[[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?

The InChIKey is LXLAAXYGMGHMEX-VEDCXYSMSA-N. The full InChI is InChI=1S/C30H33Cl3N8O3S/c1-17-4-10-22(11-5-17)45(43,44)40-12-2-3-20(16-40)36-29-35-15-25-28(39-29)41(21-8-6-18(7-9-21)27(34)42)30(37-25)38-26-23(32)13-19(31)14-24(26)33/h4-5,10-11,13-15,18,20-21H,2-3,6-9,12,16H2,1H3,(H2,34,42)(H,37,38)(H,35,36,39)/t18?,20-,21?/m1/s1.

What are the key properties of 4-[2-[[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?

4-[2-[[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 692.07 g/mol, XLogP of 6.32, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121253948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).