7-amino-6-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione

C18H28N6O2 — CID 70313890

About 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione

7-amino-6-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 70313890) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 70313890
• Molecular Formula: C18H28N6O2
• Molecular Weight: 360.46 g/mol
• Exact Mass: 360.23
• IUPAC Name: 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione
• SMILES: CC(C)=CCn1c(N2CCC[C@H](N)C2)c(N)c2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C18H28N6O2/c1-11(2)7-9-24-15-14(21(3)18(26)22(4)17(15)25)13(20)16(24)23-8-5-6-12(19)10-23/h7,12H,5-6,8-10,19-20H2,1-4H3/t12-/m0/s1
• InChIKey: JZBXGFAADNLNMJ-LBPRGKRZSA-N
• XLogP: 0.51
• TPSA: 104.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.46
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione?

The IUPAC name of 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 70313890) is 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione.

What is the SMILES notation for 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione?

The canonical SMILES for 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione is CC(C)=CCn1c(N2CCC[C@H](N)C2)c(N)c2c1c(=O)n(C)c(=O)n2C.

What is the InChIKey of 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione?

The InChIKey is JZBXGFAADNLNMJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-11(2)7-9-24-15-14(21(3)18(26)22(4)17(15)25)13(20)16(24)23-8-5-6-12(19)10-23/h7,12H,5-6,8-10,19-20H2,1-4H3/t12-/m0/s1.

What are the key properties of 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione?

7-amino-6-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 360.46 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-6-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 70313890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).