5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide

C29H33N5O4S — CID 90645994

About 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide

5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (PubChem CID 90645994) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

• Compound Name: 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
• PubChem CID: 90645994
• Molecular Formula: C29H33N5O4S
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.23
• IUPAC Name: 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(-c4c(OC)ncnc4C4CC4)ccc32)cc1
• InChI: InChI=1S/C29H33N5O4S/c1-3-39(36,37)21-10-6-19(7-11-21)16-30-28(35)34-17-29(14-4-5-15-29)26-23(34)13-12-22(33-26)24-25(20-8-9-20)31-18-32-27(24)38-2/h6-7,10-13,18,20H,3-5,8-9,14-17H2,1-2H3,(H,30,35)
• InChIKey: PWIXSNKHPMGRRW-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?

The IUPAC name of 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (CID 90645994) is 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.

What is the SMILES notation for 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?

The canonical SMILES for 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(-c4c(OC)ncnc4C4CC4)ccc32)cc1.

What is the InChIKey of 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?

The InChIKey is PWIXSNKHPMGRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-3-39(36,37)21-10-6-19(7-11-21)16-30-28(35)34-17-29(14-4-5-15-29)26-23(34)13-12-22(33-26)24-25(20-8-9-20)31-18-32-27(24)38-2/h6-7,10-13,18,20H,3-5,8-9,14-17H2,1-2H3,(H,30,35).

What are the key properties of 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?

5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 547.68 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 90645994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).