2-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-4-cyclopropylbutyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl carbamimidate

C34H41ClFN7O2 — CID 139443958

About 2-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-4-cyclopropylbutyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl carbamimidate

2-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-4-cyclopropylbutyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl carbamimidate (PubChem CID 139443958) has the molecular formula C34H41ClFN7O2 and a molecular weight of 634.20 g/mol. Its IUPAC name is 2-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-4-cyclopropylbutyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl carbamimidate.

Molecular Properties

• Compound Name: 2-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-4-cyclopropylbutyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl carbamimidate
• PubChem CID: 139443958
• Molecular Formula: C34H41ClFN7O2
• Molecular Weight: 634.20 g/mol
• Exact Mass: 633.30
• IUPAC Name: 2-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-4-cyclopropylbutyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl carbamimidate
• SMILES: [H]/N=C(\N)OCC[C@@H]1CCC[C@@H](c2ccc(-n3cc4cc(-c5cc(CCC[C@@H](N)C6CC6)cc(Cl)c5F)[nH]c4nc3=O)cc2)N1C
• InChI: InChI=1S/C34H41ClFN7O2/c1-42-24(14-15-45-33(38)39)5-3-7-30(42)22-10-12-25(13-11-22)43-19-23-18-29(40-32(23)41-34(43)44)26-16-20(17-27(35)31(26)36)4-2-6-28(37)21-8-9-21/h10-13,16-19,21,24,28,30H,2-9,14-15,37H2,1H3,(H3,38,39)(H,40,41,44)/t24-,28+,30-/m0/s1
• InChIKey: VEAMFRGJQSKPDE-XGSJXSIHSA-N
• XLogP: 6.06
• TPSA: 139.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.20
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	4
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-[(4R)-4-amino-4-cyclopropylbutyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl carbamimidate?

The IUPAC name of 2-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-4-cyclopropylbutyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl carbamimidate (CID 139443958) is 2-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-4-cyclopropylbutyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl carbamimidate.

What is the SMILES notation for 2-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-4-cyclopropylbutyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl carbamimidate?

The canonical SMILES for 2-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-4-cyclopropylbutyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl carbamimidate is [H]/N=C(\N)OCC[C@@H]1CCC[C@@H](c2ccc(-n3cc4cc(-c5cc(CCC[C@@H](N)C6CC6)cc(Cl)c5F)[nH]c4nc3=O)cc2)N1C.

What is the InChIKey of 2-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-4-cyclopropylbutyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl carbamimidate?

The InChIKey is VEAMFRGJQSKPDE-XGSJXSIHSA-N. The full InChI is InChI=1S/C34H41ClFN7O2/c1-42-24(14-15-45-33(38)39)5-3-7-30(42)22-10-12-25(13-11-22)43-19-23-18-29(40-32(23)41-34(43)44)26-16-20(17-27(35)31(26)36)4-2-6-28(37)21-8-9-21/h10-13,16-19,21,24,28,30H,2-9,14-15,37H2,1H3,(H3,38,39)(H,40,41,44)/t24-,28+,30-/m0/s1.

What are the key properties of 2-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-4-cyclopropylbutyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl carbamimidate?

2-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-4-cyclopropylbutyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl carbamimidate has a molecular weight of 634.20 g/mol, XLogP of 6.06, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6S)-6-[4-[6-[5-[(4R)-4-amino-4-cyclopropylbutyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-methylpiperidin-2-yl]ethyl carbamimidate is sourced from PubChem (CID 139443958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).