1-hydroxy-4-methyl-2-[(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)imino]spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one

C19H20N6O3 — CID 171053856

About 1-hydroxy-4-methyl-2-[(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)imino]spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one

1-hydroxy-4-methyl-2-[(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)imino]spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one (PubChem CID 171053856) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is 1-hydroxy-4-methyl-2-[(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)imino]spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one.

Molecular Properties

• Compound Name: 1-hydroxy-4-methyl-2-[(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)imino]spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one
• PubChem CID: 171053856
• Molecular Formula: C19H20N6O3
• Molecular Weight: 380.41 g/mol
• Exact Mass: 380.16
• IUPAC Name: 1-hydroxy-4-methyl-2-[(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)imino]spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one
• SMILES: Cc1c/c(=N\c2ncnc3c2CC(=O)N3)n(O)c2c1C(=O)NC21CCCCC1
• InChI: InChI=1S/C19H20N6O3/c1-10-7-12(22-16-11-8-13(26)23-17(11)21-9-20-16)25(28)15-14(10)18(27)24-19(15)5-3-2-4-6-19/h7,9,28H,2-6,8H2,1H3,(H,24,27)(H,20,21,23,26)/b22-12+
• InChIKey: WTCSXZWXCMSFQH-WSDLNYQXSA-N
• XLogP: 1.45
• TPSA: 121.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.41
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-methyl-2-[(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)imino]spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one?

The IUPAC name of 1-hydroxy-4-methyl-2-[(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)imino]spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one (CID 171053856) is 1-hydroxy-4-methyl-2-[(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)imino]spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one.

What is the SMILES notation for 1-hydroxy-4-methyl-2-[(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)imino]spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one?

The canonical SMILES for 1-hydroxy-4-methyl-2-[(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)imino]spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one is Cc1c/c(=N\c2ncnc3c2CC(=O)N3)n(O)c2c1C(=O)NC21CCCCC1.

What is the InChIKey of 1-hydroxy-4-methyl-2-[(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)imino]spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one?

The InChIKey is WTCSXZWXCMSFQH-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H20N6O3/c1-10-7-12(22-16-11-8-13(26)23-17(11)21-9-20-16)25(28)15-14(10)18(27)24-19(15)5-3-2-4-6-19/h7,9,28H,2-6,8H2,1H3,(H,24,27)(H,20,21,23,26)/b22-12+.

What are the key properties of 1-hydroxy-4-methyl-2-[(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)imino]spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one?

1-hydroxy-4-methyl-2-[(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)imino]spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one has a molecular weight of 380.41 g/mol, XLogP of 1.45, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-4-methyl-2-[(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)imino]spiro[6H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]-5-one is sourced from PubChem (CID 171053856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).