4-amino-1-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-1-ol;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine

C36H51F3N8O2 — CID 158823418

About 4-amino-1-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-1-ol;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine

4-amino-1-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-1-ol;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (PubChem CID 158823418) has the molecular formula C36H51F3N8O2 and a molecular weight of 684.85 g/mol. Its IUPAC name is 4-amino-1-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-1-ol;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.

Molecular Properties

• Compound Name: 4-amino-1-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-1-ol;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
• PubChem CID: 158823418
• Molecular Formula: C36H51F3N8O2
• Molecular Weight: 684.85 g/mol
• Exact Mass: 684.41
• IUPAC Name: 4-amino-1-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-1-ol;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
• SMILES: CC(C)(C)c1cc(C(O)CCCN)cc(C(F)(F)F)c1.CC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1
• InChI: InChI=1S/C21H29N7O.C15H22F3NO/c1-21(2,3)17-11-15-13-28(20(29)27-18(15)26-17)16-7-5-14(6-8-16)12-24-9-4-10-25-19(22)23;1-14(2,3)11-7-10(13(20)5-4-6-19)8-12(9-11)15(16,17)18/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);7-9,13,20H,4-6,19H2,1-3H3
• InChIKey: IWDQQWPNWIXUFQ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 173.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.85
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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 4-amino-1-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-1-ol;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?

The IUPAC name of 4-amino-1-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-1-ol;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (CID 158823418) is 4-amino-1-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-1-ol;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.

What is the SMILES notation for 4-amino-1-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-1-ol;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?

The canonical SMILES for 4-amino-1-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-1-ol;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is CC(C)(C)c1cc(C(O)CCCN)cc(C(F)(F)F)c1.CC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.

What is the InChIKey of 4-amino-1-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-1-ol;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?

The InChIKey is IWDQQWPNWIXUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O.C15H22F3NO/c1-21(2,3)17-11-15-13-28(20(29)27-18(15)26-17)16-7-5-14(6-8-16)12-24-9-4-10-25-19(22)23;1-14(2,3)11-7-10(13(20)5-4-6-19)8-12(9-11)15(16,17)18/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);7-9,13,20H,4-6,19H2,1-3H3.

What are the key properties of 4-amino-1-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-1-ol;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?

4-amino-1-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-1-ol;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine has a molecular weight of 684.85 g/mol, XLogP of 5.54, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-1-ol;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 158823418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).