4-amino-7-[[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C21H27ClN6O4 — CID 58129928

About 4-amino-7-[[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-7-[[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58129928) has the molecular formula C21H27ClN6O4 and a molecular weight of 462.94 g/mol. Its IUPAC name is 4-amino-7-[[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-7-[[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 58129928
• Molecular Formula: C21H27ClN6O4
• Molecular Weight: 462.94 g/mol
• Exact Mass: 462.18
• IUPAC Name: 4-amino-7-[[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: COCCOc1nc(N)c2c(n1)N(Cc1cnc(OC3CCN(C)CC3)c(Cl)c1)C(=O)C2
• InChI: InChI=1S/C21H27ClN6O4/c1-27-5-3-14(4-6-27)32-20-16(22)9-13(11-24-20)12-28-17(29)10-15-18(23)25-21(26-19(15)28)31-8-7-30-2/h9,11,14H,3-8,10,12H2,1-2H3,(H2,23,25,26)
• InChIKey: OJFZTGRLUKDSJF-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 115.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.94
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-amino-7-[[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58129928) is 4-amino-7-[[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-amino-7-[[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-amino-7-[[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one is COCCOc1nc(N)c2c(n1)N(Cc1cnc(OC3CCN(C)CC3)c(Cl)c1)C(=O)C2.

What is the InChIKey of 4-amino-7-[[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is OJFZTGRLUKDSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O4/c1-27-5-3-14(4-6-27)32-20-16(22)9-13(11-24-20)12-28-17(29)10-15-18(23)25-21(26-19(15)28)31-8-7-30-2/h9,11,14H,3-8,10,12H2,1-2H3,(H2,23,25,26).

What are the key properties of 4-amino-7-[[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

4-amino-7-[[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 462.94 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-[[5-chloro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58129928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).