N'-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-(oxan-4-yl)ethyl]piperidin-2-yl]ethyl]ethanimidamide

C39H53ClFN7O2 — CID 166719383

About N'-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-(oxan-4-yl)ethyl]piperidin-2-yl]ethyl]ethanimidamide

N'-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-(oxan-4-yl)ethyl]piperidin-2-yl]ethyl]ethanimidamide (PubChem CID 166719383) has the molecular formula C39H53ClFN7O2 and a molecular weight of 706.35 g/mol. Its IUPAC name is N'-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-(oxan-4-yl)ethyl]piperidin-2-yl]ethyl]ethanimidamide.

Molecular Properties

• Compound Name: N'-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-(oxan-4-yl)ethyl]piperidin-2-yl]ethyl]ethanimidamide
• PubChem CID: 166719383
• Molecular Formula: C39H53ClFN7O2
• Molecular Weight: 706.35 g/mol
• Exact Mass: 705.39
• IUPAC Name: N'-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-(oxan-4-yl)ethyl]piperidin-2-yl]ethyl]ethanimidamide
• SMILES: C/C(N)=N\CC[C@@H]1CCC[C@@H](c2ccc(N3C=c4cc(-c5cc(CCC[C@H](C)N)cc(Cl)c5F)[nH]c4=NC3O)cc2)N1CCC1CCOCC1
• InChI: InChI=1S/C39H53ClFN7O2/c1-25(42)5-3-6-28-21-33(37(41)34(40)22-28)35-23-30-24-48(39(49)46-38(30)45-35)32-11-9-29(10-12-32)36-8-4-7-31(13-17-44-26(2)43)47(36)18-14-27-15-19-50-20-16-27/h9-12,21-25,27,31,36,39,49H,3-8,13-20,42H2,1-2H3,(H2,43,44)(H,45,46)/t25-,31-,36-,39?/m0/s1
• InChIKey: PHBDGMMZLKEYJF-JXSGZQERSA-N
• XLogP: 5.78
• TPSA: 128.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.35
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-(oxan-4-yl)ethyl]piperidin-2-yl]ethyl]ethanimidamide?

The IUPAC name of N'-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-(oxan-4-yl)ethyl]piperidin-2-yl]ethyl]ethanimidamide (CID 166719383) is N'-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-(oxan-4-yl)ethyl]piperidin-2-yl]ethyl]ethanimidamide.

What is the SMILES notation for N'-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-(oxan-4-yl)ethyl]piperidin-2-yl]ethyl]ethanimidamide?

The canonical SMILES for N'-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-(oxan-4-yl)ethyl]piperidin-2-yl]ethyl]ethanimidamide is C/C(N)=N\CC[C@@H]1CCC[C@@H](c2ccc(N3C=c4cc(-c5cc(CCC[C@H](C)N)cc(Cl)c5F)[nH]c4=NC3O)cc2)N1CCC1CCOCC1.

What is the InChIKey of N'-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-(oxan-4-yl)ethyl]piperidin-2-yl]ethyl]ethanimidamide?

The InChIKey is PHBDGMMZLKEYJF-JXSGZQERSA-N. The full InChI is InChI=1S/C39H53ClFN7O2/c1-25(42)5-3-6-28-21-33(37(41)34(40)22-28)35-23-30-24-48(39(49)46-38(30)45-35)32-11-9-29(10-12-32)36-8-4-7-31(13-17-44-26(2)43)47(36)18-14-27-15-19-50-20-16-27/h9-12,21-25,27,31,36,39,49H,3-8,13-20,42H2,1-2H3,(H2,43,44)(H,45,46)/t25-,31-,36-,39?/m0/s1.

What are the key properties of N'-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-(oxan-4-yl)ethyl]piperidin-2-yl]ethyl]ethanimidamide?

N'-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-(oxan-4-yl)ethyl]piperidin-2-yl]ethyl]ethanimidamide has a molecular weight of 706.35 g/mol, XLogP of 5.78, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-[2-(oxan-4-yl)ethyl]piperidin-2-yl]ethyl]ethanimidamide is sourced from PubChem (CID 166719383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).