7-cyclopentyl-N-phenyl-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

C28H26N8O3S — CID 163216288

About 7-cyclopentyl-N-phenyl-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

7-cyclopentyl-N-phenyl-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 163216288) has the molecular formula C28H26N8O3S and a molecular weight of 554.64 g/mol. Its IUPAC name is 7-cyclopentyl-N-phenyl-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-cyclopentyl-N-phenyl-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 163216288
• Molecular Formula: C28H26N8O3S
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.18
• IUPAC Name: 7-cyclopentyl-N-phenyl-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: O=C(Nc1ccccc1)c1cc2cnc(Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)nc2n1C1CCCC1
• InChI: InChI=1S/C28H26N8O3S/c37-26(32-20-7-2-1-3-8-20)24-17-19-18-31-28(34-25(19)36(24)22-9-4-5-10-22)33-21-11-13-23(14-12-21)40(38,39)35-27-29-15-6-16-30-27/h1-3,6-8,11-18,22H,4-5,9-10H2,(H,32,37)(H,29,30,35)(H,31,33,34)
• InChIKey: HHUSHFNEGDCZGH-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 143.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-N-phenyl-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 7-cyclopentyl-N-phenyl-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 163216288) is 7-cyclopentyl-N-phenyl-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-cyclopentyl-N-phenyl-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 7-cyclopentyl-N-phenyl-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-6-carboxamide is O=C(Nc1ccccc1)c1cc2cnc(Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)nc2n1C1CCCC1.

What is the InChIKey of 7-cyclopentyl-N-phenyl-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is HHUSHFNEGDCZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O3S/c37-26(32-20-7-2-1-3-8-20)24-17-19-18-31-28(34-25(19)36(24)22-9-4-5-10-22)33-21-11-13-23(14-12-21)40(38,39)35-27-29-15-6-16-30-27/h1-3,6-8,11-18,22H,4-5,9-10H2,(H,32,37)(H,29,30,35)(H,31,33,34).

What are the key properties of 7-cyclopentyl-N-phenyl-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?

7-cyclopentyl-N-phenyl-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 554.64 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopentyl-N-phenyl-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 163216288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).