2-[[6-(2-aminopyrimidin-4-yl)-2-[6-[2-[[2-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-4-yl]oxy]acetyl]-methylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-4-yl]oxy]acetamide

C48H44N10O8S2 — CID 143949607

About 2-[[6-(2-aminopyrimidin-4-yl)-2-[6-[2-[[2-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-4-yl]oxy]acetyl]-methylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-4-yl]oxy]acetamide

2-[[6-(2-aminopyrimidin-4-yl)-2-[6-[2-[[2-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-4-yl]oxy]acetyl]-methylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-4-yl]oxy]acetamide (PubChem CID 143949607) has the molecular formula C48H44N10O8S2 and a molecular weight of 953.08 g/mol. Its IUPAC name is 2-[[6-(2-aminopyrimidin-4-yl)-2-[6-[2-[[2-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-4-yl]oxy]acetyl]-methylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-4-yl]oxy]acetamide.

Molecular Properties

• Compound Name: 2-[[6-(2-aminopyrimidin-4-yl)-2-[6-[2-[[2-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-4-yl]oxy]acetyl]-methylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-4-yl]oxy]acetamide
• PubChem CID: 143949607
• Molecular Formula: C48H44N10O8S2
• Molecular Weight: 953.08 g/mol
• Exact Mass: 952.28
• IUPAC Name: 2-[[6-(2-aminopyrimidin-4-yl)-2-[6-[2-[[2-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-4-yl]oxy]acetyl]-methylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-4-yl]oxy]acetamide
• SMILES: COc1ccc2c(c1)CC(c1nc3c(OCC(=O)N(C)CCOc4ccc5c(c4)CC(c4nc6c(OCC(N)=O)cc(-c7ccnc(N)n7)cc6s4)CO5)cc(-c4ccnc(N)n4)cc3s1)CO2
• InChI: InChI=1S/C48H44N10O8S2/c1-58(42(60)24-66-38-18-26(34-8-10-53-48(51)55-34)20-40-44(38)57-45(68-40)29-13-27-15-31(61-2)3-5-35(27)63-21-29)11-12-62-32-4-6-36-28(16-32)14-30(22-64-36)46-56-43-37(65-23-41(49)59)17-25(19-39(43)67-46)33-7-9-52-47(50)54-33/h3-10,15-20,29-30H,11-14,21-24H2,1-2H3,(H2,49,59)(H2,50,52,54)(H2,51,53,55)
• InChIKey: DPJOLCKZTVGZAE-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 248.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.08
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-aminopyrimidin-4-yl)-2-[6-[2-[[2-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-4-yl]oxy]acetyl]-methylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-4-yl]oxy]acetamide?

The IUPAC name of 2-[[6-(2-aminopyrimidin-4-yl)-2-[6-[2-[[2-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-4-yl]oxy]acetyl]-methylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-4-yl]oxy]acetamide (CID 143949607) is 2-[[6-(2-aminopyrimidin-4-yl)-2-[6-[2-[[2-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-4-yl]oxy]acetyl]-methylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-4-yl]oxy]acetamide.

What is the SMILES notation for 2-[[6-(2-aminopyrimidin-4-yl)-2-[6-[2-[[2-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-4-yl]oxy]acetyl]-methylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-4-yl]oxy]acetamide?

The canonical SMILES for 2-[[6-(2-aminopyrimidin-4-yl)-2-[6-[2-[[2-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-4-yl]oxy]acetyl]-methylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-4-yl]oxy]acetamide is COc1ccc2c(c1)CC(c1nc3c(OCC(=O)N(C)CCOc4ccc5c(c4)CC(c4nc6c(OCC(N)=O)cc(-c7ccnc(N)n7)cc6s4)CO5)cc(-c4ccnc(N)n4)cc3s1)CO2.

What is the InChIKey of 2-[[6-(2-aminopyrimidin-4-yl)-2-[6-[2-[[2-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-4-yl]oxy]acetyl]-methylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-4-yl]oxy]acetamide?

The InChIKey is DPJOLCKZTVGZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44N10O8S2/c1-58(42(60)24-66-38-18-26(34-8-10-53-48(51)55-34)20-40-44(38)57-45(68-40)29-13-27-15-31(61-2)3-5-35(27)63-21-29)11-12-62-32-4-6-36-28(16-32)14-30(22-64-36)46-56-43-37(65-23-41(49)59)17-25(19-39(43)67-46)33-7-9-52-47(50)54-33/h3-10,15-20,29-30H,11-14,21-24H2,1-2H3,(H2,49,59)(H2,50,52,54)(H2,51,53,55).

What are the key properties of 2-[[6-(2-aminopyrimidin-4-yl)-2-[6-[2-[[2-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-4-yl]oxy]acetyl]-methylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-4-yl]oxy]acetamide?

2-[[6-(2-aminopyrimidin-4-yl)-2-[6-[2-[[2-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-4-yl]oxy]acetyl]-methylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-4-yl]oxy]acetamide has a molecular weight of 953.08 g/mol, XLogP of 6.21, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(2-aminopyrimidin-4-yl)-2-[6-[2-[[2-[[6-(2-aminopyrimidin-4-yl)-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-4-yl]oxy]acetyl]-methylamino]ethoxy]-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-4-yl]oxy]acetamide is sourced from PubChem (CID 143949607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).