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

C26H32N6O3 — CID 68966253

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

6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbutyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 68966253) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbutyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbutyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 68966253
• Molecular Formula: C26H32N6O3
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.25
• IUPAC Name: 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbutyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCCC(N)C4)n(CCC(C)C)c3c2=O)c1
• InChI: InChI=1S/C26H32N6O3/c1-17(2)9-11-32-24-23(21(13-27)25(32)30-10-5-7-19(28)14-30)29-16-31(26(24)34)15-22(33)18-6-4-8-20(12-18)35-3/h4,6,8,12,16-17,19H,5,7,9-11,14-15,28H2,1-3H3
• InChIKey: VOGBMPOHEAOVCG-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 119.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	2.93
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-methoxyphenyl)-2-oxoethyl]-5-(3-methylbutyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbutyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 68966253) is 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbutyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

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

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

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

The InChIKey is VOGBMPOHEAOVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-17(2)9-11-32-24-23(21(13-27)25(32)30-10-5-7-19(28)14-30)29-16-31(26(24)34)15-22(33)18-6-4-8-20(12-18)35-3/h4,6,8,12,16-17,19H,5,7,9-11,14-15,28H2,1-3H3.

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

6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbutyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 476.58 g/mol, XLogP of 2.93, 8 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]-5-(3-methylbutyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 68966253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).