6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

C26H28N6O4 — CID 57402261

About 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 57402261) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 57402261
• Molecular Formula: C26H28N6O4
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.22
• IUPAC Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(CC(=O)c1cccc(OC)c1)c(=O)n2C
• InChI: InChI=1S/C26H28N6O4/c1-4-5-12-31-23-22(20(14-27)24(31)30-11-7-9-18(28)15-30)29(2)26(35)32(25(23)34)16-21(33)17-8-6-10-19(13-17)36-3/h6,8,10,13,18H,7,9,11-12,15-16,28H2,1-3H3/t18-/m0/s1
• InChIKey: BGXXKJRUEAILQH-SFHVURJKSA-N
• XLogP: 1.22
• TPSA: 128.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 57402261) is 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

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

The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(CC(=O)c1cccc(OC)c1)c(=O)n2C.

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

The InChIKey is BGXXKJRUEAILQH-SFHVURJKSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-4-5-12-31-23-22(20(14-27)24(31)30-11-7-9-18(28)15-30)29(2)26(35)32(25(23)34)16-21(33)17-8-6-10-19(13-17)36-3/h6,8,10,13,18H,7,9,11-12,15-16,28H2,1-3H3/t18-/m0/s1.

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

6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 488.55 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-aminopiperidin-1-yl]-5-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 57402261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).