2-amino-N'-[(2R)-1-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]pent-4-en-2-yl]ethanimidamide

C36H47FN8O — CID 138735156

About 2-amino-N'-[(2R)-1-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]pent-4-en-2-yl]ethanimidamide

2-amino-N'-[(2R)-1-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]pent-4-en-2-yl]ethanimidamide (PubChem CID 138735156) has the molecular formula C36H47FN8O and a molecular weight of 626.83 g/mol. Its IUPAC name is 2-amino-N'-[(2R)-1-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]pent-4-en-2-yl]ethanimidamide.

Molecular Properties

• Compound Name: 2-amino-N'-[(2R)-1-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]pent-4-en-2-yl]ethanimidamide
• PubChem CID: 138735156
• Molecular Formula: C36H47FN8O
• Molecular Weight: 626.83 g/mol
• Exact Mass: 626.39
• IUPAC Name: 2-amino-N'-[(2R)-1-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]pent-4-en-2-yl]ethanimidamide
• SMILES: C=CC[C@H](C[C@@H]1CCC[C@@H](c2ccc(-n3cc4cc(-c5cc(CCC[C@H](C)N)cc(C)c5F)[nH]c4nc3=O)cc2)N1)/N=C(/N)CN
• InChI: InChI=1S/C36H47FN8O/c1-4-7-27(42-33(40)20-38)19-28-10-6-11-31(41-28)25-12-14-29(15-13-25)45-21-26-18-32(43-35(26)44-36(45)46)30-17-24(9-5-8-23(3)39)16-22(2)34(30)37/h4,12-18,21,23,27-28,31,41H,1,5-11,19-20,38-39H2,2-3H3,(H2,40,42)(H,43,44,46)/t23-,27+,28-,31-/m0/s1
• InChIKey: NHSFRAXDYXLHHN-YDDARFBNSA-N
• XLogP: 5.33
• TPSA: 153.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.83
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N'-[(2R)-1-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]pent-4-en-2-yl]ethanimidamide?

The IUPAC name of 2-amino-N'-[(2R)-1-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]pent-4-en-2-yl]ethanimidamide (CID 138735156) is 2-amino-N'-[(2R)-1-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]pent-4-en-2-yl]ethanimidamide.

What is the SMILES notation for 2-amino-N'-[(2R)-1-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]pent-4-en-2-yl]ethanimidamide?

The canonical SMILES for 2-amino-N'-[(2R)-1-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]pent-4-en-2-yl]ethanimidamide is C=CC[C@H](C[C@@H]1CCC[C@@H](c2ccc(-n3cc4cc(-c5cc(CCC[C@H](C)N)cc(C)c5F)[nH]c4nc3=O)cc2)N1)/N=C(/N)CN.

What is the InChIKey of 2-amino-N'-[(2R)-1-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]pent-4-en-2-yl]ethanimidamide?

The InChIKey is NHSFRAXDYXLHHN-YDDARFBNSA-N. The full InChI is InChI=1S/C36H47FN8O/c1-4-7-27(42-33(40)20-38)19-28-10-6-11-31(41-28)25-12-14-29(15-13-25)45-21-26-18-32(43-35(26)44-36(45)46)30-17-24(9-5-8-23(3)39)16-22(2)34(30)37/h4,12-18,21,23,27-28,31,41H,1,5-11,19-20,38-39H2,2-3H3,(H2,40,42)(H,43,44,46)/t23-,27+,28-,31-/m0/s1.

What are the key properties of 2-amino-N'-[(2R)-1-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]pent-4-en-2-yl]ethanimidamide?

2-amino-N'-[(2R)-1-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]pent-4-en-2-yl]ethanimidamide has a molecular weight of 626.83 g/mol, XLogP of 5.33, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N'-[(2R)-1-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]pent-4-en-2-yl]ethanimidamide is sourced from PubChem (CID 138735156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).