N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-fluoro-2-methylpropanamide

C26H23ClFN5O2S — CID 59139593

About N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-fluoro-2-methylpropanamide

N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-fluoro-2-methylpropanamide (PubChem CID 59139593) has the molecular formula C26H23ClFN5O2S and a molecular weight of 524.02 g/mol. Its IUPAC name is N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-fluoro-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-fluoro-2-methylpropanamide
• PubChem CID: 59139593
• Molecular Formula: C26H23ClFN5O2S
• Molecular Weight: 524.02 g/mol
• Exact Mass: 523.12
• IUPAC Name: N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-fluoro-2-methylpropanamide
• SMILES: CC(C)(F)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sccc45)c(Cl)c3)c21
• InChI: InChI=1S/C26H23ClFN5O2S/c1-26(2,28)25(34)29-10-12-33-11-8-19-23(33)24(31-15-30-19)32-16-6-7-21(18(27)14-16)35-20-4-3-5-22-17(20)9-13-36-22/h3-9,11,13-15H,10,12H2,1-2H3,(H,29,34)(H,30,31,32)
• InChIKey: AKENEGLKUVGIGX-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.02
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-fluoro-2-methylpropanamide?

The IUPAC name of N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-fluoro-2-methylpropanamide (CID 59139593) is N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-fluoro-2-methylpropanamide.

What is the SMILES notation for N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-fluoro-2-methylpropanamide?

The canonical SMILES for N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-fluoro-2-methylpropanamide is CC(C)(F)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sccc45)c(Cl)c3)c21.

What is the InChIKey of N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-fluoro-2-methylpropanamide?

The InChIKey is AKENEGLKUVGIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5O2S/c1-26(2,28)25(34)29-10-12-33-11-8-19-23(33)24(31-15-30-19)32-16-6-7-21(18(27)14-16)35-20-4-3-5-22-17(20)9-13-36-22/h3-9,11,13-15H,10,12H2,1-2H3,(H,29,34)(H,30,31,32).

What are the key properties of N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-fluoro-2-methylpropanamide?

N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-fluoro-2-methylpropanamide has a molecular weight of 524.02 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-fluoro-2-methylpropanamide is sourced from PubChem (CID 59139593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).