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

C38H54ClFN8O — CID 158307314

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

[1-[2-(3-tert-butyl-5-chloro-4-fluorophenyl)ethyl]cyclopropyl]methanamine;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 158307314) has the molecular formula C38H54ClFN8O and a molecular weight of 693.36 g/mol. Its IUPAC name is [1-[2-(3-tert-butyl-5-chloro-4-fluorophenyl)ethyl]cyclopropyl]methanamine;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: [1-[2-(3-tert-butyl-5-chloro-4-fluorophenyl)ethyl]cyclopropyl]methanamine;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: 158307314
• Molecular Formula: C38H54ClFN8O
• Molecular Weight: 693.36 g/mol
• Exact Mass: 692.41
• IUPAC Name: [1-[2-(3-tert-butyl-5-chloro-4-fluorophenyl)ethyl]cyclopropyl]methanamine;2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine
• SMILES: CC(C)(C)c1cc(CCC2(CN)CC2)cc(Cl)c1F.C[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(C(C)(C)C)[nH]c3nc2=O)cc1
• InChI: InChI=1S/C22H31N7O.C16H23ClFN/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;1-15(2,3)12-8-11(9-13(17)14(12)18)4-5-16(10-19)6-7-16/h6-9,12-14,25H,5,10-11H2,1-4H3,(H4,23,24,26)(H,27,28,30);8-9H,4-7,10,19H2,1-3H3/t14-;/m0./s1
• InChIKey: GNFWKFIZXJMMPB-UQKRIMTDSA-N
• XLogP: 6.77
• TPSA: 153.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.36
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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 [1-[2-(3-tert-butyl-5-chloro-4-fluorophenyl)ethyl]cyclopropyl]methanamine;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 [1-[2-(3-tert-butyl-5-chloro-4-fluorophenyl)ethyl]cyclopropyl]methanamine;2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine (CID 158307314) is [1-[2-(3-tert-butyl-5-chloro-4-fluorophenyl)ethyl]cyclopropyl]methanamine;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 [1-[2-(3-tert-butyl-5-chloro-4-fluorophenyl)ethyl]cyclopropyl]methanamine;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 [1-[2-(3-tert-butyl-5-chloro-4-fluorophenyl)ethyl]cyclopropyl]methanamine;2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine is CC(C)(C)c1cc(CCC2(CN)CC2)cc(Cl)c1F.C[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(C(C)(C)C)[nH]c3nc2=O)cc1.

What is the InChIKey of [1-[2-(3-tert-butyl-5-chloro-4-fluorophenyl)ethyl]cyclopropyl]methanamine;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 GNFWKFIZXJMMPB-UQKRIMTDSA-N. The full InChI is InChI=1S/C22H31N7O.C16H23ClFN/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;1-15(2,3)12-8-11(9-13(17)14(12)18)4-5-16(10-19)6-7-16/h6-9,12-14,25H,5,10-11H2,1-4H3,(H4,23,24,26)(H,27,28,30);8-9H,4-7,10,19H2,1-3H3/t14-;/m0./s1.

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

[1-[2-(3-tert-butyl-5-chloro-4-fluorophenyl)ethyl]cyclopropyl]methanamine;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 693.36 g/mol, XLogP of 6.77, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(3-tert-butyl-5-chloro-4-fluorophenyl)ethyl]cyclopropyl]methanamine;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 158307314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).