N'-[2-[(2S,6S)-6-[4-[6-[3-(4-amino-4-cyclopropylbutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide

C38H47F4N7O — CID 166718573

About N'-[2-[(2S,6S)-6-[4-[6-[3-(4-amino-4-cyclopropylbutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide

N'-[2-[(2S,6S)-6-[4-[6-[3-(4-amino-4-cyclopropylbutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide (PubChem CID 166718573) has the molecular formula C38H47F4N7O and a molecular weight of 693.83 g/mol. Its IUPAC name is N'-[2-[(2S,6S)-6-[4-[6-[3-(4-amino-4-cyclopropylbutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide.

Molecular Properties

• Compound Name: N'-[2-[(2S,6S)-6-[4-[6-[3-(4-amino-4-cyclopropylbutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide
• PubChem CID: 166718573
• Molecular Formula: C38H47F4N7O
• Molecular Weight: 693.83 g/mol
• Exact Mass: 693.38
• IUPAC Name: N'-[2-[(2S,6S)-6-[4-[6-[3-(4-amino-4-cyclopropylbutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide
• SMILES: C/C(N)=N\CC[C@@H]1CCC[C@@H](c2ccc(-n3cc4cc(-c5cc(CCCC(N)C6CC6)cc(C(F)(F)F)c5)[nH]c4nc3=O)cc2)N1CCCF
• InChI: InChI=1S/C38H47F4N7O/c1-24(43)45-17-15-31-6-3-8-35(48(31)18-4-16-39)27-11-13-32(14-12-27)49-23-29-22-34(46-36(29)47-37(49)50)28-19-25(20-30(21-28)38(40,41)42)5-2-7-33(44)26-9-10-26/h11-14,19-23,26,31,33,35H,2-10,15-18,44H2,1H3,(H2,43,45)(H,46,47,50)/t31-,33?,35-/m0/s1
• InChIKey: LTINZCIFJGWUNZ-DTTCGILKSA-N
• XLogP: 7.48
• TPSA: 118.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.83
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(2S,6S)-6-[4-[6-[3-(4-amino-4-cyclopropylbutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide?

The IUPAC name of N'-[2-[(2S,6S)-6-[4-[6-[3-(4-amino-4-cyclopropylbutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide (CID 166718573) is N'-[2-[(2S,6S)-6-[4-[6-[3-(4-amino-4-cyclopropylbutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide.

What is the SMILES notation for N'-[2-[(2S,6S)-6-[4-[6-[3-(4-amino-4-cyclopropylbutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide?

The canonical SMILES for N'-[2-[(2S,6S)-6-[4-[6-[3-(4-amino-4-cyclopropylbutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide is C/C(N)=N\CC[C@@H]1CCC[C@@H](c2ccc(-n3cc4cc(-c5cc(CCCC(N)C6CC6)cc(C(F)(F)F)c5)[nH]c4nc3=O)cc2)N1CCCF.

What is the InChIKey of N'-[2-[(2S,6S)-6-[4-[6-[3-(4-amino-4-cyclopropylbutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide?

The InChIKey is LTINZCIFJGWUNZ-DTTCGILKSA-N. The full InChI is InChI=1S/C38H47F4N7O/c1-24(43)45-17-15-31-6-3-8-35(48(31)18-4-16-39)27-11-13-32(14-12-27)49-23-29-22-34(46-36(29)47-37(49)50)28-19-25(20-30(21-28)38(40,41)42)5-2-7-33(44)26-9-10-26/h11-14,19-23,26,31,33,35H,2-10,15-18,44H2,1H3,(H2,43,45)(H,46,47,50)/t31-,33?,35-/m0/s1.

What are the key properties of N'-[2-[(2S,6S)-6-[4-[6-[3-(4-amino-4-cyclopropylbutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide?

N'-[2-[(2S,6S)-6-[4-[6-[3-(4-amino-4-cyclopropylbutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide has a molecular weight of 693.83 g/mol, XLogP of 7.48, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[(2S,6S)-6-[4-[6-[3-(4-amino-4-cyclopropylbutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-(3-fluoropropyl)piperidin-2-yl]ethyl]ethanimidamide is sourced from PubChem (CID 166718573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).