2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)hepta-3,5-dienylamino]propyl]guanidine

C18H29N7O — CID 123470606

About 2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)hepta-3,5-dienylamino]propyl]guanidine

2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)hepta-3,5-dienylamino]propyl]guanidine (PubChem CID 123470606) has the molecular formula C18H29N7O and a molecular weight of 359.48 g/mol. Its IUPAC name is 2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)hepta-3,5-dienylamino]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)hepta-3,5-dienylamino]propyl]guanidine
• PubChem CID: 123470606
• Molecular Formula: C18H29N7O
• Molecular Weight: 359.48 g/mol
• Exact Mass: 359.24
• IUPAC Name: 2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)hepta-3,5-dienylamino]propyl]guanidine
• SMILES: CC=C(C=CCCNCCCN=C(N)N)N1C=C2C=C(C)NC2NC1=O
• InChI: InChI=1S/C18H29N7O/c1-3-15(7-4-5-8-21-9-6-10-22-17(19)20)25-12-14-11-13(2)23-16(14)24-18(25)26/h3-4,7,11-12,16,21,23H,5-6,8-10H2,1-2H3,(H,24,26)(H4,19,20,22)
• InChIKey: LMJIUWAKAYTNIH-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 120.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.48
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)hepta-3,5-dienylamino]propyl]guanidine?

The IUPAC name of 2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)hepta-3,5-dienylamino]propyl]guanidine (CID 123470606) is 2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)hepta-3,5-dienylamino]propyl]guanidine.

What is the SMILES notation for 2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)hepta-3,5-dienylamino]propyl]guanidine?

The canonical SMILES for 2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)hepta-3,5-dienylamino]propyl]guanidine is CC=C(C=CCCNCCCN=C(N)N)N1C=C2C=C(C)NC2NC1=O.

What is the InChIKey of 2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)hepta-3,5-dienylamino]propyl]guanidine?

The InChIKey is LMJIUWAKAYTNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O/c1-3-15(7-4-5-8-21-9-6-10-22-17(19)20)25-12-14-11-13(2)23-16(14)24-18(25)26/h3-4,7,11-12,16,21,23H,5-6,8-10H2,1-2H3,(H,24,26)(H4,19,20,22).

What are the key properties of 2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)hepta-3,5-dienylamino]propyl]guanidine?

2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)hepta-3,5-dienylamino]propyl]guanidine has a molecular weight of 359.48 g/mol, XLogP of 0.83, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)hepta-3,5-dienylamino]propyl]guanidine is sourced from PubChem (CID 123470606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).