2-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]piperidin-2-yl]ethyl carbamimidothioate

C31H36ClF2N7O2S — CID 142505144

About 2-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]piperidin-2-yl]ethyl carbamimidothioate

2-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]piperidin-2-yl]ethyl carbamimidothioate (PubChem CID 142505144) has the molecular formula C31H36ClF2N7O2S and a molecular weight of 644.19 g/mol. Its IUPAC name is 2-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]piperidin-2-yl]ethyl carbamimidothioate.

Molecular Properties

• Compound Name: 2-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]piperidin-2-yl]ethyl carbamimidothioate
• PubChem CID: 142505144
• Molecular Formula: C31H36ClF2N7O2S
• Molecular Weight: 644.19 g/mol
• Exact Mass: 643.23
• IUPAC Name: 2-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]piperidin-2-yl]ethyl carbamimidothioate
• SMILES: [H]/N=C(\N)SCC[C@@H]1CCC[C@@H](c2ccc(-n3cc4cc(-c5cc(CCC[C@@H](N)CO)cc(Cl)c5F)[nH]c4nc3=O)cc2F)N1
• InChI: InChI=1S/C31H36ClF2N7O2S/c32-24-12-17(3-1-4-19(35)16-42)11-23(28(24)34)27-13-18-15-41(31(43)40-29(18)39-27)21-7-8-22(25(33)14-21)26-6-2-5-20(38-26)9-10-44-30(36)37/h7-8,11-15,19-20,26,38,42H,1-6,9-10,16,35H2,(H3,36,37)(H,39,40,43)/t19-,20+,26+/m1/s1
• InChIKey: GYOXNEZQLRZYEG-GOHWNWGWSA-N
• XLogP: 5.15
• TPSA: 158.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.19
LogP ≤ 5	5.15
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-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]piperidin-2-yl]ethyl carbamimidothioate?

The IUPAC name of 2-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]piperidin-2-yl]ethyl carbamimidothioate (CID 142505144) is 2-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]piperidin-2-yl]ethyl carbamimidothioate.

What is the SMILES notation for 2-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]piperidin-2-yl]ethyl carbamimidothioate?

The canonical SMILES for 2-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]piperidin-2-yl]ethyl carbamimidothioate is [H]/N=C(\N)SCC[C@@H]1CCC[C@@H](c2ccc(-n3cc4cc(-c5cc(CCC[C@@H](N)CO)cc(Cl)c5F)[nH]c4nc3=O)cc2F)N1.

What is the InChIKey of 2-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]piperidin-2-yl]ethyl carbamimidothioate?

The InChIKey is GYOXNEZQLRZYEG-GOHWNWGWSA-N. The full InChI is InChI=1S/C31H36ClF2N7O2S/c32-24-12-17(3-1-4-19(35)16-42)11-23(28(24)34)27-13-18-15-41(31(43)40-29(18)39-27)21-7-8-22(25(33)14-21)26-6-2-5-20(38-26)9-10-44-30(36)37/h7-8,11-15,19-20,26,38,42H,1-6,9-10,16,35H2,(H3,36,37)(H,39,40,43)/t19-,20+,26+/m1/s1.

What are the key properties of 2-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]piperidin-2-yl]ethyl carbamimidothioate?

2-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]piperidin-2-yl]ethyl carbamimidothioate has a molecular weight of 644.19 g/mol, XLogP of 5.15, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-5-hydroxypentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]piperidin-2-yl]ethyl carbamimidothioate is sourced from PubChem (CID 142505144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).