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

C29H33ClFN7OS — CID 142505176

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

2-[(2S,6S)-6-[4-[6-[5-[(2R)-2-aminopropyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate (PubChem CID 142505176) has the molecular formula C29H33ClFN7OS and a molecular weight of 582.15 g/mol. Its IUPAC name is 2-[(2S,6S)-6-[4-[6-[5-[(2R)-2-aminopropyl]-3-chloro-2-fluorophenyl]-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-[(2R)-2-aminopropyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate
• PubChem CID: 142505176
• Molecular Formula: C29H33ClFN7OS
• Molecular Weight: 582.15 g/mol
• Exact Mass: 581.21
• IUPAC Name: 2-[(2S,6S)-6-[4-[6-[5-[(2R)-2-aminopropyl]-3-chloro-2-fluorophenyl]-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(C[C@@H](C)N)cc(Cl)c5F)[nH]c4nc3=O)cc2)N1
• InChI: InChI=1S/C29H33ClFN7OS/c1-16(32)11-17-12-22(26(31)23(30)13-17)25-14-19-15-38(29(39)37-27(19)36-25)21-7-5-18(6-8-21)24-4-2-3-20(35-24)9-10-40-28(33)34/h5-8,12-16,20,24,35H,2-4,9-11,32H2,1H3,(H3,33,34)(H,36,37,39)/t16-,20+,24+/m1/s1
• InChIKey: ULKJSVCXZAHZJT-NKNQFRNOSA-N
• XLogP: 5.26
• TPSA: 138.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.15
LogP ≤ 5	5.26
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-[(2R)-2-aminopropyl]-3-chloro-2-fluorophenyl]-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-[(2R)-2-aminopropyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate (CID 142505176) is 2-[(2S,6S)-6-[4-[6-[5-[(2R)-2-aminopropyl]-3-chloro-2-fluorophenyl]-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-[(2R)-2-aminopropyl]-3-chloro-2-fluorophenyl]-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-[(2R)-2-aminopropyl]-3-chloro-2-fluorophenyl]-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(C[C@@H](C)N)cc(Cl)c5F)[nH]c4nc3=O)cc2)N1.

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

The InChIKey is ULKJSVCXZAHZJT-NKNQFRNOSA-N. The full InChI is InChI=1S/C29H33ClFN7OS/c1-16(32)11-17-12-22(26(31)23(30)13-17)25-14-19-15-38(29(39)37-27(19)36-25)21-7-5-18(6-8-21)24-4-2-3-20(35-24)9-10-40-28(33)34/h5-8,12-16,20,24,35H,2-4,9-11,32H2,1H3,(H3,33,34)(H,36,37,39)/t16-,20+,24+/m1/s1.

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

2-[(2S,6S)-6-[4-[6-[5-[(2R)-2-aminopropyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate has a molecular weight of 582.15 g/mol, XLogP of 5.26, 8 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-[(2R)-2-aminopropyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl carbamimidothioate is sourced from PubChem (CID 142505176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).