5-benzyl-6-(3-iminopiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

C24H23N7OS — CID 70314123

About 5-benzyl-6-(3-iminopiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

5-benzyl-6-(3-iminopiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 70314123) has the molecular formula C24H23N7OS and a molecular weight of 457.56 g/mol. Its IUPAC name is 5-benzyl-6-(3-iminopiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 5-benzyl-6-(3-iminopiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 70314123
• Molecular Formula: C24H23N7OS
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.17
• IUPAC Name: 5-benzyl-6-(3-iminopiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: [H]/N=C1\CCCN(c2c(C#N)c3ncn(Cc4csc(C)n4)c(=O)c3n2Cc2ccccc2)C1
• InChI: InChI=1S/C24H23N7OS/c1-16-28-19(14-33-16)13-30-15-27-21-20(10-25)23(29-9-5-8-18(26)12-29)31(22(21)24(30)32)11-17-6-3-2-4-7-17/h2-4,6-7,14-15,26H,5,8-9,11-13H2,1H3/b26-18+
• InChIKey: WDUGYNKBIRBRQS-NLRVBDNBSA-N
• XLogP: 3.55
• TPSA: 103.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-(3-iminopiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 5-benzyl-6-(3-iminopiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 70314123) is 5-benzyl-6-(3-iminopiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

What is the SMILES notation for 5-benzyl-6-(3-iminopiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The canonical SMILES for 5-benzyl-6-(3-iminopiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is [H]/N=C1\CCCN(c2c(C#N)c3ncn(Cc4csc(C)n4)c(=O)c3n2Cc2ccccc2)C1.

What is the InChIKey of 5-benzyl-6-(3-iminopiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is WDUGYNKBIRBRQS-NLRVBDNBSA-N. The full InChI is InChI=1S/C24H23N7OS/c1-16-28-19(14-33-16)13-30-15-27-21-20(10-25)23(29-9-5-8-18(26)12-29)31(22(21)24(30)32)11-17-6-3-2-4-7-17/h2-4,6-7,14-15,26H,5,8-9,11-13H2,1H3/b26-18+.

What are the key properties of 5-benzyl-6-(3-iminopiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

5-benzyl-6-(3-iminopiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 457.56 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-6-(3-iminopiperidin-1-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 70314123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).