3-[3-(diaminomethylideneamino)propylamino]-3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propanoic acid

C20H27N7O3 — CID 123285686

About 3-[3-(diaminomethylideneamino)propylamino]-3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propanoic acid

3-[3-(diaminomethylideneamino)propylamino]-3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propanoic acid (PubChem CID 123285686) has the molecular formula C20H27N7O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-[3-(diaminomethylideneamino)propylamino]-3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(diaminomethylideneamino)propylamino]-3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propanoic acid
• PubChem CID: 123285686
• Molecular Formula: C20H27N7O3
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.22
• IUPAC Name: 3-[3-(diaminomethylideneamino)propylamino]-3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propanoic acid
• SMILES: CC1=CC2=CN(c3ccc(C(CC(=O)O)NCCCN=C(N)N)cc3)C(=O)NC2N1
• InChI: InChI=1S/C20H27N7O3/c1-12-9-14-11-27(20(30)26-18(14)25-12)15-5-3-13(4-6-15)16(10-17(28)29)23-7-2-8-24-19(21)22/h3-6,9,11,16,18,23,25H,2,7-8,10H2,1H3,(H,26,30)(H,28,29)(H4,21,22,24)
• InChIKey: LQACGRSUNFUTOP-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 158.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(diaminomethylideneamino)propylamino]-3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propanoic acid?

The IUPAC name of 3-[3-(diaminomethylideneamino)propylamino]-3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propanoic acid (CID 123285686) is 3-[3-(diaminomethylideneamino)propylamino]-3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propanoic acid.

What is the SMILES notation for 3-[3-(diaminomethylideneamino)propylamino]-3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propanoic acid?

The canonical SMILES for 3-[3-(diaminomethylideneamino)propylamino]-3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propanoic acid is CC1=CC2=CN(c3ccc(C(CC(=O)O)NCCCN=C(N)N)cc3)C(=O)NC2N1.

What is the InChIKey of 3-[3-(diaminomethylideneamino)propylamino]-3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propanoic acid?

The InChIKey is LQACGRSUNFUTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O3/c1-12-9-14-11-27(20(30)26-18(14)25-12)15-5-3-13(4-6-15)16(10-17(28)29)23-7-2-8-24-19(21)22/h3-6,9,11,16,18,23,25H,2,7-8,10H2,1H3,(H,26,30)(H,28,29)(H4,21,22,24).

What are the key properties of 3-[3-(diaminomethylideneamino)propylamino]-3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propanoic acid?

3-[3-(diaminomethylideneamino)propylamino]-3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propanoic acid has a molecular weight of 413.48 g/mol, XLogP of 0.70, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(diaminomethylideneamino)propylamino]-3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 123285686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).