ethane;ethyl 4-methyl-2-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate

C29H40N8O4S2 — CID 142183740

About ethane;ethyl 4-methyl-2-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate

ethane;ethyl 4-methyl-2-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 142183740) has the molecular formula C29H40N8O4S2 and a molecular weight of 628.83 g/mol. Its IUPAC name is ethane;ethyl 4-methyl-2-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethane;ethyl 4-methyl-2-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate
• PubChem CID: 142183740
• Molecular Formula: C29H40N8O4S2
• Molecular Weight: 628.83 g/mol
• Exact Mass: 628.26
• IUPAC Name: ethane;ethyl 4-methyl-2-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate
• SMILES: CC.CCOC(=O)c1sc(Nc2nc(N(C)C3CCN(C)CC3)c3ncn(Cc4ccc(S(C)(=O)=O)cc4)c3n2)nc1C
• InChI: InChI=1S/C27H34N8O4S2.C2H6/c1-6-39-25(36)22-17(2)29-27(40-22)32-26-30-23(34(4)19-11-13-33(3)14-12-19)21-24(31-26)35(16-28-21)15-18-7-9-20(10-8-18)41(5,37)38;1-2/h7-10,16,19H,6,11-15H2,1-5H3,(H,29,30,31,32);1-2H3
• InChIKey: CSWCXSJVMFLIRA-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 135.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.83
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-methyl-2-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate?

The IUPAC name of ethane;ethyl 4-methyl-2-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 142183740) is ethane;ethyl 4-methyl-2-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethane;ethyl 4-methyl-2-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethane;ethyl 4-methyl-2-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate is CC.CCOC(=O)c1sc(Nc2nc(N(C)C3CCN(C)CC3)c3ncn(Cc4ccc(S(C)(=O)=O)cc4)c3n2)nc1C.

What is the InChIKey of ethane;ethyl 4-methyl-2-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate?

The InChIKey is CSWCXSJVMFLIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O4S2.C2H6/c1-6-39-25(36)22-17(2)29-27(40-22)32-26-30-23(34(4)19-11-13-33(3)14-12-19)21-24(31-26)35(16-28-21)15-18-7-9-20(10-8-18)41(5,37)38;1-2/h7-10,16,19H,6,11-15H2,1-5H3,(H,29,30,31,32);1-2H3.

What are the key properties of ethane;ethyl 4-methyl-2-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate?

ethane;ethyl 4-methyl-2-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 628.83 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl 4-methyl-2-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 142183740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).