2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenylimidazol-1-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;6-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-phenylimidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine

C54H52N12O4S2 — CID 87963697

About 2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenylimidazol-1-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;6-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-phenylimidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine

2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenylimidazol-1-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;6-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-phenylimidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 87963697) has the molecular formula C54H52N12O4S2 and a molecular weight of 997.22 g/mol. Its IUPAC name is 2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenylimidazol-1-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;6-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-phenylimidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenylimidazol-1-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;6-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-phenylimidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 87963697
• Molecular Formula: C54H52N12O4S2
• Molecular Weight: 997.22 g/mol
• Exact Mass: 996.37
• IUPAC Name: 2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenylimidazol-1-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;6-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-phenylimidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine
• SMILES: COc1ccccc1N1CCN(CCCn2cnc(-c3ccccc3)c2-c2cc3c(N)ncnc3s2)CC1.Nc1ncnc2sc(-c3c(-c4ccccc4)ncn3CC(O)c3ccc4c(c3)OCCO4)cc12
• InChI: InChI=1S/C29H31N7OS.C25H21N5O3S/c1-37-24-11-6-5-10-23(24)35-16-14-34(15-17-35)12-7-13-36-20-33-26(21-8-3-2-4-9-21)27(36)25-18-22-28(30)31-19-32-29(22)38-25;26-24-17-11-21(34-25(17)28-13-27-24)23-22(15-4-2-1-3-5-15)29-14-30(23)12-18(31)16-6-7-19-20(10-16)33-9-8-32-19/h2-6,8-11,18-20H,7,12-17H2,1H3,(H2,30,31,32);1-7,10-11,13-14,18,31H,8-9,12H2,(H2,26,27,28)
• InChIKey: ILZXTZHSPSBPKO-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 193.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.22
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenylimidazol-1-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;6-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-phenylimidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of 2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenylimidazol-1-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;6-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-phenylimidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine (CID 87963697) is 2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenylimidazol-1-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;6-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-phenylimidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenylimidazol-1-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;6-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-phenylimidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenylimidazol-1-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;6-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-phenylimidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine is COc1ccccc1N1CCN(CCCn2cnc(-c3ccccc3)c2-c2cc3c(N)ncnc3s2)CC1.Nc1ncnc2sc(-c3c(-c4ccccc4)ncn3CC(O)c3ccc4c(c3)OCCO4)cc12.

What is the InChIKey of 2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenylimidazol-1-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;6-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-phenylimidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is ILZXTZHSPSBPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7OS.C25H21N5O3S/c1-37-24-11-6-5-10-23(24)35-16-14-34(15-17-35)12-7-13-36-20-33-26(21-8-3-2-4-9-21)27(36)25-18-22-28(30)31-19-32-29(22)38-25;26-24-17-11-21(34-25(17)28-13-27-24)23-22(15-4-2-1-3-5-15)29-14-30(23)12-18(31)16-6-7-19-20(10-16)33-9-8-32-19/h2-6,8-11,18-20H,7,12-17H2,1H3,(H2,30,31,32);1-7,10-11,13-14,18,31H,8-9,12H2,(H2,26,27,28).

What are the key properties of 2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenylimidazol-1-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;6-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-phenylimidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine?

2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenylimidazol-1-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;6-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-phenylimidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 997.22 g/mol, XLogP of 9.33, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-4-phenylimidazol-1-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;6-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5-phenylimidazol-4-yl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 87963697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).