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

C23H32ClN7O4 — CID 58129943

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

4-amino-7-[[5-chloro-6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58129943) has the molecular formula C23H32ClN7O4 and a molecular weight of 506.01 g/mol. Its IUPAC name is 4-amino-7-[[5-chloro-6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-7-[[5-chloro-6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 58129943
• Molecular Formula: C23H32ClN7O4
• Molecular Weight: 506.01 g/mol
• Exact Mass: 505.22
• IUPAC Name: 4-amino-7-[[5-chloro-6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: COCCOc1nc(N)c2c(n1)N(Cc1cnc(OCCCN3CCN(C)CC3)c(Cl)c1)C(=O)C2
• InChI: InChI=1S/C23H32ClN7O4/c1-29-5-7-30(8-6-29)4-3-9-34-22-18(24)12-16(14-26-22)15-31-19(32)13-17-20(25)27-23(28-21(17)31)35-11-10-33-2/h12,14H,3-11,13,15H2,1-2H3,(H2,25,27,28)
• InChIKey: NPNJOUGJJFJQRY-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 119.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.01
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-amino-7-[[5-chloro-6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58129943) is 4-amino-7-[[5-chloro-6-[3-(4-methylpiperazin-1-yl)propoxy]-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-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-amino-7-[[5-chloro-6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one is COCCOc1nc(N)c2c(n1)N(Cc1cnc(OCCCN3CCN(C)CC3)c(Cl)c1)C(=O)C2.

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

The InChIKey is NPNJOUGJJFJQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN7O4/c1-29-5-7-30(8-6-29)4-3-9-34-22-18(24)12-16(14-26-22)15-31-19(32)13-17-20(25)27-23(28-21(17)31)35-11-10-33-2/h12,14H,3-11,13,15H2,1-2H3,(H2,25,27,28).

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

4-amino-7-[[5-chloro-6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 506.01 g/mol, XLogP of 1.24, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-[[5-chloro-6-[3-(4-methylpiperazin-1-yl)propoxy]-3-pyridinyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58129943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).