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

C33H40F3N7OS — CID 153372384

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

N'-[2-[(2S,6S)-6-[4-[6-[5-(4-amino-3,3-difluorobutyl)-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]piperidin-2-yl]ethyl]ethanimidamide (PubChem CID 153372384) has the molecular formula C33H40F3N7OS and a molecular weight of 639.79 g/mol. Its IUPAC name is N'-[2-[(2S,6S)-6-[4-[6-[5-(4-amino-3,3-difluorobutyl)-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]piperidin-2-yl]ethyl]ethanimidamide.

Molecular Properties

• Compound Name: N'-[2-[(2S,6S)-6-[4-[6-[5-(4-amino-3,3-difluorobutyl)-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]piperidin-2-yl]ethyl]ethanimidamide
• PubChem CID: 153372384
• Molecular Formula: C33H40F3N7OS
• Molecular Weight: 639.79 g/mol
• Exact Mass: 639.30
• IUPAC Name: N'-[2-[(2S,6S)-6-[4-[6-[5-(4-amino-3,3-difluorobutyl)-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]piperidin-2-yl]ethyl]ethanimidamide
• SMILES: CSc1cc(-n2cc3cc(-c4cc(CCC(F)(F)CN)cc(C)c4F)[nH]c3nc2=O)ccc1[C@@H]1CCC[C@@H](CC/N=C(\C)N)N1
• InChI: InChI=1S/C33H40F3N7OS/c1-19-13-21(9-11-33(35,36)18-37)14-26(30(19)34)28-15-22-17-43(32(44)42-31(22)41-28)24-7-8-25(29(16-24)45-3)27-6-4-5-23(40-27)10-12-39-20(2)38/h7-8,13-17,23,27,40H,4-6,9-12,18,37H2,1-3H3,(H2,38,39)(H,41,42,44)/t23-,27-/m0/s1
• InChIKey: FUHZSRRMYVGDKO-HOFKKMOUSA-N
• XLogP: 6.03
• TPSA: 127.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.79
LogP ≤ 5	6.03
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-(4-amino-3,3-difluorobutyl)-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]piperidin-2-yl]ethyl]ethanimidamide?

The IUPAC name of N'-[2-[(2S,6S)-6-[4-[6-[5-(4-amino-3,3-difluorobutyl)-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]piperidin-2-yl]ethyl]ethanimidamide (CID 153372384) is N'-[2-[(2S,6S)-6-[4-[6-[5-(4-amino-3,3-difluorobutyl)-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]piperidin-2-yl]ethyl]ethanimidamide.

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

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

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

The InChIKey is FUHZSRRMYVGDKO-HOFKKMOUSA-N. The full InChI is InChI=1S/C33H40F3N7OS/c1-19-13-21(9-11-33(35,36)18-37)14-26(30(19)34)28-15-22-17-43(32(44)42-31(22)41-28)24-7-8-25(29(16-24)45-3)27-6-4-5-23(40-27)10-12-39-20(2)38/h7-8,13-17,23,27,40H,4-6,9-12,18,37H2,1-3H3,(H2,38,39)(H,41,42,44)/t23-,27-/m0/s1.

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

N'-[2-[(2S,6S)-6-[4-[6-[5-(4-amino-3,3-difluorobutyl)-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]piperidin-2-yl]ethyl]ethanimidamide has a molecular weight of 639.79 g/mol, XLogP of 6.03, 11 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-(4-amino-3,3-difluorobutyl)-2-fluoro-3-methylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-methylsulfanylphenyl]piperidin-2-yl]ethyl]ethanimidamide is sourced from PubChem (CID 153372384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).