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

C28H31N5O4S — CID 90646733

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

5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (PubChem CID 90646733) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-methylsulfonylphenyl)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-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
• PubChem CID: 90646733
• Molecular Formula: C28H31N5O4S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.21
• IUPAC Name: 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
• SMILES: COc1ncnc(C2CC2)c1-c1ccc2c(n1)C1(CCCC1)CN2C(=O)NCc1ccc(S(C)(=O)=O)cc1
• InChI: InChI=1S/C28H31N5O4S/c1-37-26-23(24(19-7-8-19)30-17-31-26)21-11-12-22-25(32-21)28(13-3-4-14-28)16-33(22)27(34)29-15-18-5-9-20(10-6-18)38(2,35)36/h5-6,9-12,17,19H,3-4,7-8,13-16H2,1-2H3,(H,29,34)
• InChIKey: RWZRIKSCMFNZHM-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	4.37
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-methylsulfonylphenyl)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-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (CID 90646733) is 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-methylsulfonylphenyl)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-methylsulfonylphenyl)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-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is COc1ncnc(C2CC2)c1-c1ccc2c(n1)C1(CCCC1)CN2C(=O)NCc1ccc(S(C)(=O)=O)cc1.

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

The InChIKey is RWZRIKSCMFNZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-37-26-23(24(19-7-8-19)30-17-31-26)21-11-12-22-25(32-21)28(13-3-4-14-28)16-33(22)27(34)29-15-18-5-9-20(10-6-18)38(2,35)36/h5-6,9-12,17,19H,3-4,7-8,13-16H2,1-2H3,(H,29,34).

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

5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 533.65 g/mol, XLogP of 4.37, 6 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-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 90646733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).