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

C27H23ClF3N5O3S — CID 59139592

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

N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide (PubChem CID 59139592) has the molecular formula C27H23ClF3N5O3S and a molecular weight of 590.03 g/mol. Its IUPAC name is N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
• PubChem CID: 59139592
• Molecular Formula: C27H23ClF3N5O3S
• Molecular Weight: 590.03 g/mol
• Exact Mass: 589.12
• IUPAC Name: N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
• SMILES: CC(O)(CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sccc45)c(Cl)c3)c21)C(F)(F)F
• InChI: InChI=1S/C27H23ClF3N5O3S/c1-26(38,27(29,30)31)14-23(37)32-9-11-36-10-7-19-24(36)25(34-15-33-19)35-16-5-6-21(18(28)13-16)39-20-3-2-4-22-17(20)8-12-40-22/h2-8,10,12-13,15,38H,9,11,14H2,1H3,(H,32,37)(H,33,34,35)
• InChIKey: DSKVUFUZCOBAIE-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 101.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.03
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide?

The IUPAC name of N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide (CID 59139592) is N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide.

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

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

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

The InChIKey is DSKVUFUZCOBAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N5O3S/c1-26(38,27(29,30)31)14-23(37)32-9-11-36-10-7-19-24(36)25(34-15-33-19)35-16-5-6-21(18(28)13-16)39-20-3-2-4-22-17(20)8-12-40-22/h2-8,10,12-13,15,38H,9,11,14H2,1H3,(H,32,37)(H,33,34,35).

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

N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide has a molecular weight of 590.03 g/mol, XLogP of 6.65, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide is sourced from PubChem (CID 59139592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).