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

C18H25N7OS — CID 123488700

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

2-[3-[1-[4-(2-oxo-6-sulfanyl-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethylamino]propyl]guanidine (PubChem CID 123488700) has the molecular formula C18H25N7OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-[3-[1-[4-(2-oxo-6-sulfanyl-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethylamino]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[1-[4-(2-oxo-6-sulfanyl-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethylamino]propyl]guanidine
• PubChem CID: 123488700
• Molecular Formula: C18H25N7OS
• Molecular Weight: 387.51 g/mol
• Exact Mass: 387.18
• IUPAC Name: 2-[3-[1-[4-(2-oxo-6-sulfanyl-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethylamino]propyl]guanidine
• SMILES: CC(NCCCN=C(N)N)c1ccc(N2C=C3C=C(S)NC3NC2=O)cc1
• InChI: InChI=1S/C18H25N7OS/c1-11(21-7-2-8-22-17(19)20)12-3-5-14(6-4-12)25-10-13-9-15(27)23-16(13)24-18(25)26/h3-6,9-11,16,21,23,27H,2,7-8H2,1H3,(H,24,26)(H4,19,20,22)
• InChIKey: KJXBUNWSLTZTEL-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 120.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.51
LogP ≤ 5	1.11
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[1-[4-(2-oxo-6-sulfanyl-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethylamino]propyl]guanidine (CID 123488700) is 2-[3-[1-[4-(2-oxo-6-sulfanyl-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethylamino]propyl]guanidine.

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

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

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

The InChIKey is KJXBUNWSLTZTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7OS/c1-11(21-7-2-8-22-17(19)20)12-3-5-14(6-4-12)25-10-13-9-15(27)23-16(13)24-18(25)26/h3-6,9-11,16,21,23,27H,2,7-8H2,1H3,(H,24,26)(H4,19,20,22).

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

2-[3-[1-[4-(2-oxo-6-sulfanyl-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethylamino]propyl]guanidine has a molecular weight of 387.51 g/mol, XLogP of 1.11, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[4-(2-oxo-6-sulfanyl-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethylamino]propyl]guanidine is sourced from PubChem (CID 123488700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).