N-[2-[4-[3-chloro-4-(3-cyanophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide

C26H25ClN6O4S — CID 59453193

About N-[2-[4-[3-chloro-4-(3-cyanophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide

N-[2-[4-[3-chloro-4-(3-cyanophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide (PubChem CID 59453193) has the molecular formula C26H25ClN6O4S and a molecular weight of 553.04 g/mol. Its IUPAC name is N-[2-[4-[3-chloro-4-(3-cyanophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide.

Molecular Properties

• Compound Name: N-[2-[4-[3-chloro-4-(3-cyanophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide
• PubChem CID: 59453193
• Molecular Formula: C26H25ClN6O4S
• Molecular Weight: 553.04 g/mol
• Exact Mass: 552.13
• IUPAC Name: N-[2-[4-[3-chloro-4-(3-cyanophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide
• SMILES: CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C#N)c4)c(Cl)c3)c21)S(C)(=O)=O
• InChI: InChI=1S/C26H25ClN6O4S/c1-26(2,38(3,35)36)25(34)29-10-12-33-11-9-21-23(33)24(31-16-30-21)32-18-7-8-22(20(27)14-18)37-19-6-4-5-17(13-19)15-28/h4-9,11,13-14,16H,10,12H2,1-3H3,(H,29,34)(H,30,31,32)
• InChIKey: VUBXBJZFJMTOTP-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 139.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.04
LogP ≤ 5	4.43
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-cyanophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide?

The IUPAC name of N-[2-[4-[3-chloro-4-(3-cyanophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide (CID 59453193) is N-[2-[4-[3-chloro-4-(3-cyanophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide.

What is the SMILES notation for N-[2-[4-[3-chloro-4-(3-cyanophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide?

The canonical SMILES for N-[2-[4-[3-chloro-4-(3-cyanophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide is CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C#N)c4)c(Cl)c3)c21)S(C)(=O)=O.

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

The InChIKey is VUBXBJZFJMTOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O4S/c1-26(2,38(3,35)36)25(34)29-10-12-33-11-9-21-23(33)24(31-16-30-21)32-18-7-8-22(20(27)14-18)37-19-6-4-5-17(13-19)15-28/h4-9,11,13-14,16H,10,12H2,1-3H3,(H,29,34)(H,30,31,32).

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

N-[2-[4-[3-chloro-4-(3-cyanophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide has a molecular weight of 553.04 g/mol, XLogP of 4.43, 9 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-cyanophenoxy)anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 59453193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).