2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-propan-2-ylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate

C34H44FN7OS — CID 142505229

About 2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-propan-2-ylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate

2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-propan-2-ylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate (PubChem CID 142505229) has the molecular formula C34H44FN7OS and a molecular weight of 617.84 g/mol. Its IUPAC name is 2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-propan-2-ylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate.

Molecular Properties

• Compound Name: 2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-propan-2-ylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate
• PubChem CID: 142505229
• Molecular Formula: C34H44FN7OS
• Molecular Weight: 617.84 g/mol
• Exact Mass: 617.33
• IUPAC Name: 2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-propan-2-ylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate
• SMILES: [H]/N=C(\N)SCC[C@@H]1CCC[C@@H](c2ccc(-n3cc4cc(-c5cc(CCC[C@H](C)N)cc(C(C)C)c5F)[nH]c4nc3=O)cc2)N1
• InChI: InChI=1S/C34H44FN7OS/c1-20(2)27-16-22(7-4-6-21(3)36)17-28(31(27)35)30-18-24-19-42(34(43)41-32(24)40-30)26-12-10-23(11-13-26)29-9-5-8-25(39-29)14-15-44-33(37)38/h10-13,16-21,25,29,39H,4-9,14-15,36H2,1-3H3,(H3,37,38)(H,40,41,43)/t21-,25-,29-/m0/s1
• InChIKey: BQIJWIODFRVJBO-LOMAHXHCSA-N
• XLogP: 6.51
• TPSA: 138.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.84
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	5
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 2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-propan-2-ylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate?

The IUPAC name of 2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-propan-2-ylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate (CID 142505229) is 2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-propan-2-ylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate.

What is the SMILES notation for 2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-propan-2-ylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate?

The canonical SMILES for 2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-propan-2-ylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate is [H]/N=C(\N)SCC[C@@H]1CCC[C@@H](c2ccc(-n3cc4cc(-c5cc(CCC[C@H](C)N)cc(C(C)C)c5F)[nH]c4nc3=O)cc2)N1.

What is the InChIKey of 2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-propan-2-ylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate?

The InChIKey is BQIJWIODFRVJBO-LOMAHXHCSA-N. The full InChI is InChI=1S/C34H44FN7OS/c1-20(2)27-16-22(7-4-6-21(3)36)17-28(31(27)35)30-18-24-19-42(34(43)41-32(24)40-30)26-12-10-23(11-13-26)29-9-5-8-25(39-29)14-15-44-33(37)38/h10-13,16-21,25,29,39H,4-9,14-15,36H2,1-3H3,(H3,37,38)(H,40,41,43)/t21-,25-,29-/m0/s1.

What are the key properties of 2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-propan-2-ylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate?

2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-propan-2-ylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate has a molecular weight of 617.84 g/mol, XLogP of 6.51, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-propan-2-ylphenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate is sourced from PubChem (CID 142505229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).