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

C28H27FN6O3 — CID 68963864

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

6-(3-aminopiperidin-1-yl)-5-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 68963864) has the molecular formula C28H27FN6O3 and a molecular weight of 514.56 g/mol. Its IUPAC name is 6-(3-aminopiperidin-1-yl)-5-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-(3-aminopiperidin-1-yl)-5-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 68963864
• Molecular Formula: C28H27FN6O3
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.21
• IUPAC Name: 6-(3-aminopiperidin-1-yl)-5-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCCC(N)C4)n(Cc4cccc(F)c4)c3c2=O)c1
• InChI: InChI=1S/C28H27FN6O3/c1-38-22-9-3-6-19(12-22)24(36)16-34-17-32-25-23(13-30)27(33-10-4-8-21(31)15-33)35(26(25)28(34)37)14-18-5-2-7-20(29)11-18/h2-3,5-7,9,11-12,17,21H,4,8,10,14-16,31H2,1H3
• InChIKey: HPDIEYCJMRGHTP-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 119.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-(3-aminopiperidin-1-yl)-5-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 68963864) is 6-(3-aminopiperidin-1-yl)-5-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

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

The canonical SMILES for 6-(3-aminopiperidin-1-yl)-5-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCCC(N)C4)n(Cc4cccc(F)c4)c3c2=O)c1.

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

The InChIKey is HPDIEYCJMRGHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O3/c1-38-22-9-3-6-19(12-22)24(36)16-34-17-32-25-23(13-30)27(33-10-4-8-21(31)15-33)35(26(25)28(34)37)14-18-5-2-7-20(29)11-18/h2-3,5-7,9,11-12,17,21H,4,8,10,14-16,31H2,1H3.

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

6-(3-aminopiperidin-1-yl)-5-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 514.56 g/mol, XLogP of 3.08, 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)-5-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 68963864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).