5-[(2-chloro-5-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-[(methylideneamino)methyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one

C28H28ClFN6O3 — CID 143491702

About 5-[(2-chloro-5-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-[(methylideneamino)methyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one

5-[(2-chloro-5-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-[(methylideneamino)methyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 143491702) has the molecular formula C28H28ClFN6O3 and a molecular weight of 551.02 g/mol. Its IUPAC name is 5-[(2-chloro-5-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-[(methylideneamino)methyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[(2-chloro-5-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-[(methylideneamino)methyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one
• PubChem CID: 143491702
• Molecular Formula: C28H28ClFN6O3
• Molecular Weight: 551.02 g/mol
• Exact Mass: 550.19
• IUPAC Name: 5-[(2-chloro-5-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-[(methylideneamino)methyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one
• SMILES: C=NCc1c(N2CCNCC2)n(Cc2cc(F)ccc2Cl)c2c(=O)n(CC(=O)c3cccc(OC)c3)cnc12
• InChI: InChI=1S/C28H28ClFN6O3/c1-31-14-22-25-26(28(38)35(17-33-25)16-24(37)18-4-3-5-21(13-18)39-2)36(27(22)34-10-8-32-9-11-34)15-19-12-20(30)6-7-23(19)29/h3-7,12-13,17,32H,1,8-11,14-16H2,2H3
• InChIKey: AJYYZJWOMJHGHP-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 93.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.02
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-5-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-[(methylideneamino)methyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one?

The IUPAC name of 5-[(2-chloro-5-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-[(methylideneamino)methyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one (CID 143491702) is 5-[(2-chloro-5-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-[(methylideneamino)methyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 5-[(2-chloro-5-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-[(methylideneamino)methyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one?

The canonical SMILES for 5-[(2-chloro-5-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-[(methylideneamino)methyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one is C=NCc1c(N2CCNCC2)n(Cc2cc(F)ccc2Cl)c2c(=O)n(CC(=O)c3cccc(OC)c3)cnc12.

What is the InChIKey of 5-[(2-chloro-5-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-[(methylideneamino)methyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one?

The InChIKey is AJYYZJWOMJHGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN6O3/c1-31-14-22-25-26(28(38)35(17-33-25)16-24(37)18-4-3-5-21(13-18)39-2)36(27(22)34-10-8-32-9-11-34)15-19-12-20(30)6-7-23(19)29/h3-7,12-13,17,32H,1,8-11,14-16H2,2H3.

What are the key properties of 5-[(2-chloro-5-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-[(methylideneamino)methyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one?

5-[(2-chloro-5-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-[(methylideneamino)methyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 551.02 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-5-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-7-[(methylideneamino)methyl]-6-piperazin-1-ylpyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 143491702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).