6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-[(2,4,5-trifluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile

C28H25F3N6O3 — CID 68962318

About 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-[(2,4,5-trifluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-[(2,4,5-trifluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 68962318) has the molecular formula C28H25F3N6O3 and a molecular weight of 550.54 g/mol. Its IUPAC name is 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-[(2,4,5-trifluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-[(2,4,5-trifluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 68962318
• Molecular Formula: C28H25F3N6O3
• Molecular Weight: 550.54 g/mol
• Exact Mass: 550.19
• IUPAC Name: 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-[(2,4,5-trifluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCCC(N)C4)n(Cc4cc(F)c(F)cc4F)c3c2=O)c1
• InChI: InChI=1S/C28H25F3N6O3/c1-40-19-6-2-4-16(8-19)24(38)14-36-15-34-25-20(11-32)27(35-7-3-5-18(33)13-35)37(26(25)28(36)39)12-17-9-22(30)23(31)10-21(17)29/h2,4,6,8-10,15,18H,3,5,7,12-14,33H2,1H3
• InChIKey: OIVHIQYPRAJTHK-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 119.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-[(2,4,5-trifluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-[(2,4,5-trifluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 68962318) is 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-[(2,4,5-trifluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

What is the SMILES notation for 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-[(2,4,5-trifluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The canonical SMILES for 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-[(2,4,5-trifluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile is COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCCC(N)C4)n(Cc4cc(F)c(F)cc4F)c3c2=O)c1.

What is the InChIKey of 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-[(2,4,5-trifluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is OIVHIQYPRAJTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O3/c1-40-19-6-2-4-16(8-19)24(38)14-36-15-34-25-20(11-32)27(35-7-3-5-18(33)13-35)37(26(25)28(36)39)12-17-9-22(30)23(31)10-21(17)29/h2,4,6,8-10,15,18H,3,5,7,12-14,33H2,1H3.

What are the key properties of 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-[(2,4,5-trifluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-[(2,4,5-trifluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 550.54 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-[(2,4,5-trifluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 68962318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).