2-[(3S,5S)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-hydroxymethyl]pyrrolidin-3-yl]ethanimidamide

C31H35F4N7O3 — CID 158285132

About 2-[(3S,5S)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-hydroxymethyl]pyrrolidin-3-yl]ethanimidamide

2-[(3S,5S)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-hydroxymethyl]pyrrolidin-3-yl]ethanimidamide (PubChem CID 158285132) has the molecular formula C31H35F4N7O3 and a molecular weight of 629.66 g/mol. Its IUPAC name is 2-[(3S,5S)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-hydroxymethyl]pyrrolidin-3-yl]ethanimidamide.

Molecular Properties

• Compound Name: 2-[(3S,5S)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-hydroxymethyl]pyrrolidin-3-yl]ethanimidamide
• PubChem CID: 158285132
• Molecular Formula: C31H35F4N7O3
• Molecular Weight: 629.66 g/mol
• Exact Mass: 629.27
• IUPAC Name: 2-[(3S,5S)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-hydroxymethyl]pyrrolidin-3-yl]ethanimidamide
• SMILES: [H]/N=C(\N)C[C@H]1CN[C@H](C(O)c2ccc(-n3cc4cc(-c5cc(CCC[C@H](C)N)cc(OC(F)(F)F)c5F)[nH]c4nc3=O)cc2)C1
• InChI: InChI=1S/C31H35F4N7O3/c1-16(36)3-2-4-17-9-22(27(32)25(11-17)45-31(33,34)35)23-13-20-15-42(30(44)41-29(20)40-23)21-7-5-19(6-8-21)28(43)24-10-18(14-39-24)12-26(37)38/h5-9,11,13,15-16,18,24,28,39,43H,2-4,10,12,14,36H2,1H3,(H3,37,38)(H,40,41,44)/t16-,18-,24-,28?/m0/s1
• InChIKey: GKRNGXBHFKSKBP-GSWWRVQYSA-N
• XLogP: 4.43
• TPSA: 168.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.66
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-[(3S,5S)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-hydroxymethyl]pyrrolidin-3-yl]ethanimidamide?

The IUPAC name of 2-[(3S,5S)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-hydroxymethyl]pyrrolidin-3-yl]ethanimidamide (CID 158285132) is 2-[(3S,5S)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-hydroxymethyl]pyrrolidin-3-yl]ethanimidamide.

What is the SMILES notation for 2-[(3S,5S)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-hydroxymethyl]pyrrolidin-3-yl]ethanimidamide?

The canonical SMILES for 2-[(3S,5S)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-hydroxymethyl]pyrrolidin-3-yl]ethanimidamide is [H]/N=C(\N)C[C@H]1CN[C@H](C(O)c2ccc(-n3cc4cc(-c5cc(CCC[C@H](C)N)cc(OC(F)(F)F)c5F)[nH]c4nc3=O)cc2)C1.

What is the InChIKey of 2-[(3S,5S)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-hydroxymethyl]pyrrolidin-3-yl]ethanimidamide?

The InChIKey is GKRNGXBHFKSKBP-GSWWRVQYSA-N. The full InChI is InChI=1S/C31H35F4N7O3/c1-16(36)3-2-4-17-9-22(27(32)25(11-17)45-31(33,34)35)23-13-20-15-42(30(44)41-29(20)40-23)21-7-5-19(6-8-21)28(43)24-10-18(14-39-24)12-26(37)38/h5-9,11,13,15-16,18,24,28,39,43H,2-4,10,12,14,36H2,1H3,(H3,37,38)(H,40,41,44)/t16-,18-,24-,28?/m0/s1.

What are the key properties of 2-[(3S,5S)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-hydroxymethyl]pyrrolidin-3-yl]ethanimidamide?

2-[(3S,5S)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-hydroxymethyl]pyrrolidin-3-yl]ethanimidamide has a molecular weight of 629.66 g/mol, XLogP of 4.43, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5S)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-hydroxymethyl]pyrrolidin-3-yl]ethanimidamide is sourced from PubChem (CID 158285132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).