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

C33H39ClF3N7OS — CID 166718502

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

N'-[2-[(2S,7S)-7-[4-[6-[5-(4-amino-3,3-difluorobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]azepan-2-yl]ethyl]ethanimidamide (PubChem CID 166718502) has the molecular formula C33H39ClF3N7OS and a molecular weight of 674.24 g/mol. Its IUPAC name is N'-[2-[(2S,7S)-7-[4-[6-[5-(4-amino-3,3-difluorobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]azepan-2-yl]ethyl]ethanimidamide.

Molecular Properties

• Compound Name: N'-[2-[(2S,7S)-7-[4-[6-[5-(4-amino-3,3-difluorobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]azepan-2-yl]ethyl]ethanimidamide
• PubChem CID: 166718502
• Molecular Formula: C33H39ClF3N7OS
• Molecular Weight: 674.24 g/mol
• Exact Mass: 673.26
• IUPAC Name: N'-[2-[(2S,7S)-7-[4-[6-[5-(4-amino-3,3-difluorobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]azepan-2-yl]ethyl]ethanimidamide
• SMILES: CSc1cc(-n2cc3cc(-c4cc(CCC(F)(F)CN)cc(Cl)c4F)[nH]c3nc2=O)ccc1[C@@H]1CCCC[C@@H](CC/N=C(\C)N)N1
• InChI: InChI=1S/C33H39ClF3N7OS/c1-19(39)40-12-10-22-5-3-4-6-27(41-22)24-8-7-23(16-29(24)46-2)44-17-21-15-28(42-31(21)43-32(44)45)25-13-20(14-26(34)30(25)35)9-11-33(36,37)18-38/h7-8,13-17,22,27,41H,3-6,9-12,18,38H2,1-2H3,(H2,39,40)(H,42,43,45)/t22-,27-/m0/s1
• InChIKey: IMLHGQUWGODMCY-CUNXSJBXSA-N
• XLogP: 6.76
• TPSA: 127.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.24
LogP ≤ 5	6.76
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,7S)-7-[4-[6-[5-(4-amino-3,3-difluorobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]azepan-2-yl]ethyl]ethanimidamide?

The IUPAC name of N'-[2-[(2S,7S)-7-[4-[6-[5-(4-amino-3,3-difluorobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]azepan-2-yl]ethyl]ethanimidamide (CID 166718502) is N'-[2-[(2S,7S)-7-[4-[6-[5-(4-amino-3,3-difluorobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]azepan-2-yl]ethyl]ethanimidamide.

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

The canonical SMILES for N'-[2-[(2S,7S)-7-[4-[6-[5-(4-amino-3,3-difluorobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]azepan-2-yl]ethyl]ethanimidamide is CSc1cc(-n2cc3cc(-c4cc(CCC(F)(F)CN)cc(Cl)c4F)[nH]c3nc2=O)ccc1[C@@H]1CCCC[C@@H](CC/N=C(\C)N)N1.

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

The InChIKey is IMLHGQUWGODMCY-CUNXSJBXSA-N. The full InChI is InChI=1S/C33H39ClF3N7OS/c1-19(39)40-12-10-22-5-3-4-6-27(41-22)24-8-7-23(16-29(24)46-2)44-17-21-15-28(42-31(21)43-32(44)45)25-13-20(14-26(34)30(25)35)9-11-33(36,37)18-38/h7-8,13-17,22,27,41H,3-6,9-12,18,38H2,1-2H3,(H2,39,40)(H,42,43,45)/t22-,27-/m0/s1.

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

N'-[2-[(2S,7S)-7-[4-[6-[5-(4-amino-3,3-difluorobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]azepan-2-yl]ethyl]ethanimidamide has a molecular weight of 674.24 g/mol, XLogP of 6.76, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[(2S,7S)-7-[4-[6-[5-(4-amino-3,3-difluorobutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]azepan-2-yl]ethyl]ethanimidamide is sourced from PubChem (CID 166718502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).