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

C27H30ClN5O5S — CID 59453239

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

N-[2-[4-[3-chloro-4-[3-(2-methylpropoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide (PubChem CID 59453239) has the molecular formula C27H30ClN5O5S and a molecular weight of 572.09 g/mol. Its IUPAC name is N-[2-[4-[3-chloro-4-[3-(2-methylpropoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide.

Molecular Properties

• Compound Name: N-[2-[4-[3-chloro-4-[3-(2-methylpropoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
• PubChem CID: 59453239
• Molecular Formula: C27H30ClN5O5S
• Molecular Weight: 572.09 g/mol
• Exact Mass: 571.17
• IUPAC Name: N-[2-[4-[3-chloro-4-[3-(2-methylpropoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
• SMILES: CC(C)COc1cccc(Oc2ccc(Nc3ncnc4ccn(CCNC(=O)CS(C)(=O)=O)c34)cc2Cl)c1
• InChI: InChI=1S/C27H30ClN5O5S/c1-18(2)15-37-20-5-4-6-21(14-20)38-24-8-7-19(13-22(24)28)32-27-26-23(30-17-31-27)9-11-33(26)12-10-29-25(34)16-39(3,35)36/h4-9,11,13-14,17-18H,10,12,15-16H2,1-3H3,(H,29,34)(H,30,31,32)
• InChIKey: ZEZUYRVNSOOJCT-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 124.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.09
LogP ≤ 5	4.82
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-(2-methylpropoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide?

The IUPAC name of N-[2-[4-[3-chloro-4-[3-(2-methylpropoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide (CID 59453239) is N-[2-[4-[3-chloro-4-[3-(2-methylpropoxy)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-(2-methylpropoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide?

The canonical SMILES for N-[2-[4-[3-chloro-4-[3-(2-methylpropoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide is CC(C)COc1cccc(Oc2ccc(Nc3ncnc4ccn(CCNC(=O)CS(C)(=O)=O)c34)cc2Cl)c1.

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

The InChIKey is ZEZUYRVNSOOJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O5S/c1-18(2)15-37-20-5-4-6-21(14-20)38-24-8-7-19(13-22(24)28)32-27-26-23(30-17-31-27)9-11-33(26)12-10-29-25(34)16-39(3,35)36/h4-9,11,13-14,17-18H,10,12,15-16H2,1-3H3,(H,29,34)(H,30,31,32).

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

N-[2-[4-[3-chloro-4-[3-(2-methylpropoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide has a molecular weight of 572.09 g/mol, XLogP of 4.82, 12 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-(2-methylpropoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 59453239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).