6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

C18H24N6O — CID 23633697

About 6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 23633697) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 23633697
• Molecular Formula: C18H24N6O
• Molecular Weight: 340.43 g/mol
• Exact Mass: 340.20
• IUPAC Name: 6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(C)c(=O)c21
• InChI: InChI=1S/C18H24N6O/c1-12(2)6-8-24-16-15(21-11-22(3)18(16)25)14(9-19)17(24)23-7-4-5-13(20)10-23/h6,11,13H,4-5,7-8,10,20H2,1-3H3/t13-/m0/s1
• InChIKey: SOMLHLZQJOODND-ZDUSSCGKSA-N
• XLogP: 1.50
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.43
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 23633697) is 6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

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

The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(C)c(=O)c21.

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

The InChIKey is SOMLHLZQJOODND-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N6O/c1-12(2)6-8-24-16-15(21-11-22(3)18(16)25)14(9-19)17(24)23-7-4-5-13(20)10-23/h6,11,13H,4-5,7-8,10,20H2,1-3H3/t13-/m0/s1.

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

6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 340.43 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-aminopiperidin-1-yl]-3-methyl-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 23633697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).