2-[3-[1-[4-(6-methylsulfanyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]prop-2-enylamino]propyl]guanidine

C20H27N7OS — CID 123499820

About 2-[3-[1-[4-(6-methylsulfanyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]prop-2-enylamino]propyl]guanidine

2-[3-[1-[4-(6-methylsulfanyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]prop-2-enylamino]propyl]guanidine (PubChem CID 123499820) has the molecular formula C20H27N7OS and a molecular weight of 413.55 g/mol. Its IUPAC name is 2-[3-[1-[4-(6-methylsulfanyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]prop-2-enylamino]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[1-[4-(6-methylsulfanyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]prop-2-enylamino]propyl]guanidine
• PubChem CID: 123499820
• Molecular Formula: C20H27N7OS
• Molecular Weight: 413.55 g/mol
• Exact Mass: 413.20
• IUPAC Name: 2-[3-[1-[4-(6-methylsulfanyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]prop-2-enylamino]propyl]guanidine
• SMILES: C=CC(NCCCN=C(N)N)c1ccc(N2C=C3C=C(SC)NC3NC2=O)cc1
• InChI: InChI=1S/C20H27N7OS/c1-3-16(23-9-4-10-24-19(21)22)13-5-7-15(8-6-13)27-12-14-11-17(29-2)25-18(14)26-20(27)28/h3,5-8,11-12,16,18,23,25H,1,4,9-10H2,2H3,(H,26,28)(H4,21,22,24)
• InChIKey: ARYQZGUBQUYIID-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 120.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.55
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[4-(6-methylsulfanyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]prop-2-enylamino]propyl]guanidine?

The IUPAC name of 2-[3-[1-[4-(6-methylsulfanyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]prop-2-enylamino]propyl]guanidine (CID 123499820) is 2-[3-[1-[4-(6-methylsulfanyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]prop-2-enylamino]propyl]guanidine.

What is the SMILES notation for 2-[3-[1-[4-(6-methylsulfanyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]prop-2-enylamino]propyl]guanidine?

The canonical SMILES for 2-[3-[1-[4-(6-methylsulfanyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]prop-2-enylamino]propyl]guanidine is C=CC(NCCCN=C(N)N)c1ccc(N2C=C3C=C(SC)NC3NC2=O)cc1.

What is the InChIKey of 2-[3-[1-[4-(6-methylsulfanyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]prop-2-enylamino]propyl]guanidine?

The InChIKey is ARYQZGUBQUYIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7OS/c1-3-16(23-9-4-10-24-19(21)22)13-5-7-15(8-6-13)27-12-14-11-17(29-2)25-18(14)26-20(27)28/h3,5-8,11-12,16,18,23,25H,1,4,9-10H2,2H3,(H,26,28)(H4,21,22,24).

What are the key properties of 2-[3-[1-[4-(6-methylsulfanyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]prop-2-enylamino]propyl]guanidine?

2-[3-[1-[4-(6-methylsulfanyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]prop-2-enylamino]propyl]guanidine has a molecular weight of 413.55 g/mol, XLogP of 1.71, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[4-(6-methylsulfanyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]prop-2-enylamino]propyl]guanidine is sourced from PubChem (CID 123499820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).