2-[(2S,6S)-6-[4-[6-[3-[(4S)-4-aminopentyl]-5-(1,1-difluoroethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate

C33H41F2N7OS — CID 142505227

About 2-[(2S,6S)-6-[4-[6-[3-[(4S)-4-aminopentyl]-5-(1,1-difluoroethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate

2-[(2S,6S)-6-[4-[6-[3-[(4S)-4-aminopentyl]-5-(1,1-difluoroethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate (PubChem CID 142505227) has the molecular formula C33H41F2N7OS and a molecular weight of 621.80 g/mol. Its IUPAC name is 2-[(2S,6S)-6-[4-[6-[3-[(4S)-4-aminopentyl]-5-(1,1-difluoroethyl)phenyl]-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-[3-[(4S)-4-aminopentyl]-5-(1,1-difluoroethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate
• PubChem CID: 142505227
• Molecular Formula: C33H41F2N7OS
• Molecular Weight: 621.80 g/mol
• Exact Mass: 621.31
• IUPAC Name: 2-[(2S,6S)-6-[4-[6-[3-[(4S)-4-aminopentyl]-5-(1,1-difluoroethyl)phenyl]-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)(F)F)c5)[nH]c4nc3=O)cc2)N1
• InChI: InChI=1S/C33H41F2N7OS/c1-20(36)5-3-6-21-15-23(17-25(16-21)33(2,34)35)29-18-24-19-42(32(43)41-30(24)40-29)27-11-9-22(10-12-27)28-8-4-7-26(39-28)13-14-44-31(37)38/h9-12,15-20,26,28,39H,3-8,13-14,36H2,1-2H3,(H3,37,38)(H,40,41,43)/t20-,26-,28-/m0/s1
• InChIKey: WINMJWOQFXBHJI-GHKAFPQUSA-N
• XLogP: 6.36
• 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	621.80
LogP ≤ 5	6.36
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-[3-[(4S)-4-aminopentyl]-5-(1,1-difluoroethyl)phenyl]-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-[3-[(4S)-4-aminopentyl]-5-(1,1-difluoroethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate (CID 142505227) is 2-[(2S,6S)-6-[4-[6-[3-[(4S)-4-aminopentyl]-5-(1,1-difluoroethyl)phenyl]-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-[3-[(4S)-4-aminopentyl]-5-(1,1-difluoroethyl)phenyl]-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-[3-[(4S)-4-aminopentyl]-5-(1,1-difluoroethyl)phenyl]-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)(F)F)c5)[nH]c4nc3=O)cc2)N1.

What is the InChIKey of 2-[(2S,6S)-6-[4-[6-[3-[(4S)-4-aminopentyl]-5-(1,1-difluoroethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate?

The InChIKey is WINMJWOQFXBHJI-GHKAFPQUSA-N. The full InChI is InChI=1S/C33H41F2N7OS/c1-20(36)5-3-6-21-15-23(17-25(16-21)33(2,34)35)29-18-24-19-42(32(43)41-30(24)40-29)27-11-9-22(10-12-27)28-8-4-7-26(39-28)13-14-44-31(37)38/h9-12,15-20,26,28,39H,3-8,13-14,36H2,1-2H3,(H3,37,38)(H,40,41,43)/t20-,26-,28-/m0/s1.

What are the key properties of 2-[(2S,6S)-6-[4-[6-[3-[(4S)-4-aminopentyl]-5-(1,1-difluoroethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate?

2-[(2S,6S)-6-[4-[6-[3-[(4S)-4-aminopentyl]-5-(1,1-difluoroethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate has a molecular weight of 621.80 g/mol, XLogP of 6.36, 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-[3-[(4S)-4-aminopentyl]-5-(1,1-difluoroethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate is sourced from PubChem (CID 142505227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).