2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid

C28H27ClF2N8O3S — CID 166913494

About 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid

2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid (PubChem CID 166913494) has the molecular formula C28H27ClF2N8O3S and a molecular weight of 629.09 g/mol. Its IUPAC name is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid
• PubChem CID: 166913494
• Molecular Formula: C28H27ClF2N8O3S
• Molecular Weight: 629.09 g/mol
• Exact Mass: 628.16
• IUPAC Name: 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid
• SMILES: CCn1cncc1Cn1c(CN2CCN(c3nc(OCc4ccc(Cl)cc4F)ncc3F)CC2)nc2sc(C(=O)O)cc21
• InChI: InChI=1S/C28H27ClF2N8O3S/c1-2-37-16-32-11-19(37)13-39-22-10-23(27(40)41)43-26(22)34-24(39)14-36-5-7-38(8-6-36)25-21(31)12-33-28(35-25)42-15-17-3-4-18(29)9-20(17)30/h3-4,9-12,16H,2,5-8,13-15H2,1H3,(H,40,41)
• InChIKey: SHUOQQAUWAKHBG-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 114.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.09
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid (CID 166913494) is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid is CCn1cncc1Cn1c(CN2CCN(c3nc(OCc4ccc(Cl)cc4F)ncc3F)CC2)nc2sc(C(=O)O)cc21.

What is the InChIKey of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid?

The InChIKey is SHUOQQAUWAKHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N8O3S/c1-2-37-16-32-11-19(37)13-39-22-10-23(27(40)41)43-26(22)34-24(39)14-36-5-7-38(8-6-36)25-21(31)12-33-28(35-25)42-15-17-3-4-18(29)9-20(17)30/h3-4,9-12,16H,2,5-8,13-15H2,1H3,(H,40,41).

What are the key properties of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid?

2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid has a molecular weight of 629.09 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]piperazin-1-yl]methyl]-1-[(3-ethylimidazol-4-yl)methyl]thieno[2,3-d]imidazole-5-carboxylic acid is sourced from PubChem (CID 166913494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).