N'-[2-[(2S,7S)-7-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-chlorophenyl]azepan-2-yl]ethyl]ethanimidamide

C33H40Cl2FN7O — CID 166719309

About N'-[2-[(2S,7S)-7-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-chlorophenyl]azepan-2-yl]ethyl]ethanimidamide

N'-[2-[(2S,7S)-7-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-chlorophenyl]azepan-2-yl]ethyl]ethanimidamide (PubChem CID 166719309) has the molecular formula C33H40Cl2FN7O and a molecular weight of 640.64 g/mol. Its IUPAC name is N'-[2-[(2S,7S)-7-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-chlorophenyl]azepan-2-yl]ethyl]ethanimidamide.

Molecular Properties

• Compound Name: N'-[2-[(2S,7S)-7-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-chlorophenyl]azepan-2-yl]ethyl]ethanimidamide
• PubChem CID: 166719309
• Molecular Formula: C33H40Cl2FN7O
• Molecular Weight: 640.64 g/mol
• Exact Mass: 639.27
• IUPAC Name: N'-[2-[(2S,7S)-7-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-chlorophenyl]azepan-2-yl]ethyl]ethanimidamide
• SMILES: C/C(N)=N\CC[C@@H]1CCCC[C@@H](c2ccc(-n3cc4cc(-c5cc(CCC[C@H](C)N)cc(Cl)c5F)[nH]c4nc3=O)cc2Cl)N1
• InChI: InChI=1S/C33H40Cl2FN7O/c1-19(37)6-5-7-21-14-26(31(36)28(35)15-21)30-16-22-18-43(33(44)42-32(22)41-30)24-10-11-25(27(34)17-24)29-9-4-3-8-23(40-29)12-13-39-20(2)38/h10-11,14-19,23,29,40H,3-9,12-13,37H2,1-2H3,(H2,38,39)(H,41,42,44)/t19-,23-,29-/m0/s1
• InChIKey: YDFFFZPOUMBRDP-IFCAXNDLSA-N
• XLogP: 6.84
• TPSA: 127.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.64
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	4
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,7S)-7-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-chlorophenyl]azepan-2-yl]ethyl]ethanimidamide?

The IUPAC name of N'-[2-[(2S,7S)-7-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-chlorophenyl]azepan-2-yl]ethyl]ethanimidamide (CID 166719309) is N'-[2-[(2S,7S)-7-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-chlorophenyl]azepan-2-yl]ethyl]ethanimidamide.

What is the SMILES notation for N'-[2-[(2S,7S)-7-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-chlorophenyl]azepan-2-yl]ethyl]ethanimidamide?

The canonical SMILES for N'-[2-[(2S,7S)-7-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-chlorophenyl]azepan-2-yl]ethyl]ethanimidamide is C/C(N)=N\CC[C@@H]1CCCC[C@@H](c2ccc(-n3cc4cc(-c5cc(CCC[C@H](C)N)cc(Cl)c5F)[nH]c4nc3=O)cc2Cl)N1.

What is the InChIKey of N'-[2-[(2S,7S)-7-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-chlorophenyl]azepan-2-yl]ethyl]ethanimidamide?

The InChIKey is YDFFFZPOUMBRDP-IFCAXNDLSA-N. The full InChI is InChI=1S/C33H40Cl2FN7O/c1-19(37)6-5-7-21-14-26(31(36)28(35)15-21)30-16-22-18-43(33(44)42-32(22)41-30)24-10-11-25(27(34)17-24)29-9-4-3-8-23(40-29)12-13-39-20(2)38/h10-11,14-19,23,29,40H,3-9,12-13,37H2,1-2H3,(H2,38,39)(H,41,42,44)/t19-,23-,29-/m0/s1.

What are the key properties of N'-[2-[(2S,7S)-7-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-chlorophenyl]azepan-2-yl]ethyl]ethanimidamide?

N'-[2-[(2S,7S)-7-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-chlorophenyl]azepan-2-yl]ethyl]ethanimidamide has a molecular weight of 640.64 g/mol, XLogP of 6.84, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[(2S,7S)-7-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-chlorophenyl]azepan-2-yl]ethyl]ethanimidamide is sourced from PubChem (CID 166719309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).