2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine

C17H29N7O — CID 70645933

About 2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine

2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine (PubChem CID 70645933) has the molecular formula C17H29N7O and a molecular weight of 347.47 g/mol. Its IUPAC name is 2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine
• PubChem CID: 70645933
• Molecular Formula: C17H29N7O
• Molecular Weight: 347.47 g/mol
• Exact Mass: 347.24
• IUPAC Name: 2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine
• SMILES: CC(C)(C)c1cc2cn(CCCNCCCN=C(N)N)c(=O)nc2[nH]1
• InChI: InChI=1S/C17H29N7O/c1-17(2,3)13-10-12-11-24(16(25)23-14(12)22-13)9-5-7-20-6-4-8-21-15(18)19/h10-11,20H,4-9H2,1-3H3,(H4,18,19,21)(H,22,23,25)
• InChIKey: OXQPFUNBXNYHJS-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 127.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.47
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	4
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 2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine?

The IUPAC name of 2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine (CID 70645933) is 2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine.

What is the SMILES notation for 2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine?

The canonical SMILES for 2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine is CC(C)(C)c1cc2cn(CCCNCCCN=C(N)N)c(=O)nc2[nH]1.

What is the InChIKey of 2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine?

The InChIKey is OXQPFUNBXNYHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O/c1-17(2,3)13-10-12-11-24(16(25)23-14(12)22-13)9-5-7-20-6-4-8-21-15(18)19/h10-11,20H,4-9H2,1-3H3,(H4,18,19,21)(H,22,23,25).

What are the key properties of 2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine?

2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine has a molecular weight of 347.47 g/mol, XLogP of 0.67, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine is sourced from PubChem (CID 70645933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).