N-[2-[4-[3-chloro-4-[3-(1-cyanocyclopropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide

C27H25ClN6O4S — CID 16738136

About N-[2-[4-[3-chloro-4-[3-(1-cyanocyclopropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide

N-[2-[4-[3-chloro-4-[3-(1-cyanocyclopropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide (PubChem CID 16738136) has the molecular formula C27H25ClN6O4S and a molecular weight of 565.06 g/mol. Its IUPAC name is N-[2-[4-[3-chloro-4-[3-(1-cyanocyclopropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide.

Molecular Properties

• Compound Name: N-[2-[4-[3-chloro-4-[3-(1-cyanocyclopropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
• PubChem CID: 16738136
• Molecular Formula: C27H25ClN6O4S
• Molecular Weight: 565.06 g/mol
• Exact Mass: 564.13
• IUPAC Name: N-[2-[4-[3-chloro-4-[3-(1-cyanocyclopropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
• SMILES: CS(=O)(=O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C5(C#N)CC5)c4)c(Cl)c3)c21
• InChI: InChI=1S/C27H25ClN6O4S/c1-39(36,37)15-24(35)30-10-12-34-11-7-22-25(34)26(32-17-31-22)33-19-5-6-23(21(28)14-19)38-20-4-2-3-18(13-20)27(16-29)8-9-27/h2-7,11,13-14,17H,8-10,12,15H2,1H3,(H,30,35)(H,31,32,33)
• InChIKey: YFBRTLPUIINKSL-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 139.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.06
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-chloro-4-[3-(1-cyanocyclopropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide?

The IUPAC name of N-[2-[4-[3-chloro-4-[3-(1-cyanocyclopropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide (CID 16738136) is N-[2-[4-[3-chloro-4-[3-(1-cyanocyclopropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide.

What is the SMILES notation for N-[2-[4-[3-chloro-4-[3-(1-cyanocyclopropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide?

The canonical SMILES for N-[2-[4-[3-chloro-4-[3-(1-cyanocyclopropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide is CS(=O)(=O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C5(C#N)CC5)c4)c(Cl)c3)c21.

What is the InChIKey of N-[2-[4-[3-chloro-4-[3-(1-cyanocyclopropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide?

The InChIKey is YFBRTLPUIINKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O4S/c1-39(36,37)15-24(35)30-10-12-34-11-7-22-25(34)26(32-17-31-22)33-19-5-6-23(21(28)14-19)38-20-4-2-3-18(13-20)27(16-29)8-9-27/h2-7,11,13-14,17H,8-10,12,15H2,1H3,(H,30,35)(H,31,32,33).

What are the key properties of N-[2-[4-[3-chloro-4-[3-(1-cyanocyclopropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide?

N-[2-[4-[3-chloro-4-[3-(1-cyanocyclopropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide has a molecular weight of 565.06 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-chloro-4-[3-(1-cyanocyclopropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 16738136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).