(2S)-5-[3-tert-butyl-4-chloro-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine;2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine

C38H54ClF3N8OS — CID 158312476

About (2S)-5-[3-tert-butyl-4-chloro-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine;2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine

(2S)-5-[3-tert-butyl-4-chloro-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine;2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine (PubChem CID 158312476) has the molecular formula C38H54ClF3N8OS and a molecular weight of 763.42 g/mol. Its IUPAC name is (2S)-5-[3-tert-butyl-4-chloro-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine;2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine.

Molecular Properties

• Compound Name: (2S)-5-[3-tert-butyl-4-chloro-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine;2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine
• PubChem CID: 158312476
• Molecular Formula: C38H54ClF3N8OS
• Molecular Weight: 763.42 g/mol
• Exact Mass: 762.38
• IUPAC Name: (2S)-5-[3-tert-butyl-4-chloro-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine;2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine
• SMILES: C[C@H](N)CCCc1cc(SC(F)(F)F)c(Cl)c(C(C)(C)C)c1.C[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(C(C)(C)C)[nH]c3nc2=O)cc1
• InChI: InChI=1S/C22H31N7O.C16H23ClF3NS/c1-14(25-10-5-11-26-20(23)24)15-6-8-17(9-7-15)29-13-16-12-18(22(2,3)4)27-19(16)28-21(29)30;1-10(21)6-5-7-11-8-12(15(2,3)4)14(17)13(9-11)22-16(18,19)20/h6-9,12-14,25H,5,10-11H2,1-4H3,(H4,23,24,26)(H,27,28,30);8-10H,5-7,21H2,1-4H3/t14-;10-/m00/s1
• InChIKey: GNVPZEDLJYTUGU-QPADVSNVSA-N
• XLogP: 8.24
• TPSA: 153.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.42
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	5
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 (2S)-5-[3-tert-butyl-4-chloro-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine;2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine?

The IUPAC name of (2S)-5-[3-tert-butyl-4-chloro-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine;2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine (CID 158312476) is (2S)-5-[3-tert-butyl-4-chloro-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine;2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine.

What is the SMILES notation for (2S)-5-[3-tert-butyl-4-chloro-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine;2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine?

The canonical SMILES for (2S)-5-[3-tert-butyl-4-chloro-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine;2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine is C[C@H](N)CCCc1cc(SC(F)(F)F)c(Cl)c(C(C)(C)C)c1.C[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(C(C)(C)C)[nH]c3nc2=O)cc1.

What is the InChIKey of (2S)-5-[3-tert-butyl-4-chloro-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine;2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine?

The InChIKey is GNVPZEDLJYTUGU-QPADVSNVSA-N. The full InChI is InChI=1S/C22H31N7O.C16H23ClF3NS/c1-14(25-10-5-11-26-20(23)24)15-6-8-17(9-7-15)29-13-16-12-18(22(2,3)4)27-19(16)28-21(29)30;1-10(21)6-5-7-11-8-12(15(2,3)4)14(17)13(9-11)22-16(18,19)20/h6-9,12-14,25H,5,10-11H2,1-4H3,(H4,23,24,26)(H,27,28,30);8-10H,5-7,21H2,1-4H3/t14-;10-/m00/s1.

What are the key properties of (2S)-5-[3-tert-butyl-4-chloro-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine;2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine?

(2S)-5-[3-tert-butyl-4-chloro-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine;2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine has a molecular weight of 763.42 g/mol, XLogP of 8.24, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[3-tert-butyl-4-chloro-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine;2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine is sourced from PubChem (CID 158312476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).