2-amino-N'-[2-[(2S,6S)-6-[5-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]piperidin-2-yl]ethyl]ethanimidamide

C33H44FN9O2 — CID 138735665

About 2-amino-N'-[2-[(2S,6S)-6-[5-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]piperidin-2-yl]ethyl]ethanimidamide

2-amino-N'-[2-[(2S,6S)-6-[5-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]piperidin-2-yl]ethyl]ethanimidamide (PubChem CID 138735665) has the molecular formula C33H44FN9O2 and a molecular weight of 617.77 g/mol. Its IUPAC name is 2-amino-N'-[2-[(2S,6S)-6-[5-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]piperidin-2-yl]ethyl]ethanimidamide.

Molecular Properties

• Compound Name: 2-amino-N'-[2-[(2S,6S)-6-[5-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]piperidin-2-yl]ethyl]ethanimidamide
• PubChem CID: 138735665
• Molecular Formula: C33H44FN9O2
• Molecular Weight: 617.77 g/mol
• Exact Mass: 617.36
• IUPAC Name: 2-amino-N'-[2-[(2S,6S)-6-[5-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]piperidin-2-yl]ethyl]ethanimidamide
• SMILES: Cc1cc(CCC[C@H](C)N)cc(-c2cc3cn(-c4cnc([C@@H]5CCC[C@@H](CC/N=C(/N)CN)N5)c(CO)c4)c(=O)nc3[nH]2)c1F
• InChI: InChI=1S/C33H44FN9O2/c1-19-11-21(6-3-5-20(2)36)12-26(30(19)34)28-14-22-17-43(33(45)42-32(22)41-28)25-13-23(18-44)31(39-16-25)27-8-4-7-24(40-27)9-10-38-29(37)15-35/h11-14,16-17,20,24,27,40,44H,3-10,15,18,35-36H2,1-2H3,(H2,37,38)(H,41,42,45)/t20-,24-,27-/m0/s1
• InChIKey: DEVHPTVYUSBCCZ-PPNCUWOSSA-N
• XLogP: 3.27
• TPSA: 186.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.77
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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 2-amino-N'-[2-[(2S,6S)-6-[5-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]piperidin-2-yl]ethyl]ethanimidamide?

The IUPAC name of 2-amino-N'-[2-[(2S,6S)-6-[5-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]piperidin-2-yl]ethyl]ethanimidamide (CID 138735665) is 2-amino-N'-[2-[(2S,6S)-6-[5-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]piperidin-2-yl]ethyl]ethanimidamide.

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

The canonical SMILES for 2-amino-N'-[2-[(2S,6S)-6-[5-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]piperidin-2-yl]ethyl]ethanimidamide is Cc1cc(CCC[C@H](C)N)cc(-c2cc3cn(-c4cnc([C@@H]5CCC[C@@H](CC/N=C(/N)CN)N5)c(CO)c4)c(=O)nc3[nH]2)c1F.

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

The InChIKey is DEVHPTVYUSBCCZ-PPNCUWOSSA-N. The full InChI is InChI=1S/C33H44FN9O2/c1-19-11-21(6-3-5-20(2)36)12-26(30(19)34)28-14-22-17-43(33(45)42-32(22)41-28)25-13-23(18-44)31(39-16-25)27-8-4-7-24(40-27)9-10-38-29(37)15-35/h11-14,16-17,20,24,27,40,44H,3-10,15,18,35-36H2,1-2H3,(H2,37,38)(H,41,42,45)/t20-,24-,27-/m0/s1.

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

2-amino-N'-[2-[(2S,6S)-6-[5-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]piperidin-2-yl]ethyl]ethanimidamide has a molecular weight of 617.77 g/mol, XLogP of 3.27, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N'-[2-[(2S,6S)-6-[5-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]piperidin-2-yl]ethyl]ethanimidamide is sourced from PubChem (CID 138735665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).