6-(3-aminopiperidin-1-yl)-3-[2-(3-ethylphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

C27H28N6O2S — CID 70313869

About 6-(3-aminopiperidin-1-yl)-3-[2-(3-ethylphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-(3-aminopiperidin-1-yl)-3-[2-(3-ethylphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 70313869) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is 6-(3-aminopiperidin-1-yl)-3-[2-(3-ethylphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-(3-aminopiperidin-1-yl)-3-[2-(3-ethylphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 70313869
• Molecular Formula: C27H28N6O2S
• Molecular Weight: 500.63 g/mol
• Exact Mass: 500.20
• IUPAC Name: 6-(3-aminopiperidin-1-yl)-3-[2-(3-ethylphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: CCc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCCC(N)C4)n(Cc4ccsc4)c3c2=O)c1
• InChI: InChI=1S/C27H28N6O2S/c1-2-18-5-3-6-20(11-18)23(34)15-32-17-30-24-22(12-28)26(31-9-4-7-21(29)14-31)33(25(24)27(32)35)13-19-8-10-36-16-19/h3,5-6,8,10-11,16-17,21H,2,4,7,9,13-15,29H2,1H3
• InChIKey: ROFLEABWWGNPAB-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-(3-aminopiperidin-1-yl)-3-[2-(3-ethylphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 70313869) is 6-(3-aminopiperidin-1-yl)-3-[2-(3-ethylphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

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

The canonical SMILES for 6-(3-aminopiperidin-1-yl)-3-[2-(3-ethylphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is CCc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCCC(N)C4)n(Cc4ccsc4)c3c2=O)c1.

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

The InChIKey is ROFLEABWWGNPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-2-18-5-3-6-20(11-18)23(34)15-32-17-30-24-22(12-28)26(31-9-4-7-21(29)14-31)33(25(24)27(32)35)13-19-8-10-36-16-19/h3,5-6,8,10-11,16-17,21H,2,4,7,9,13-15,29H2,1H3.

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

6-(3-aminopiperidin-1-yl)-3-[2-(3-ethylphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 500.63 g/mol, XLogP of 3.55, 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-ethylphenyl)-2-oxoethyl]-4-oxo-5-(thiophen-3-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 70313869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).