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

C33H41ClFN7O2 — CID 153336570

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

2-[(2S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-ethylpiperidin-2-yl]ethyl carbamimidate (PubChem CID 153336570) has the molecular formula C33H41ClFN7O2 and a molecular weight of 622.19 g/mol. Its IUPAC name is 2-[(2S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-ethylpiperidin-2-yl]ethyl carbamimidate.

Molecular Properties

• Compound Name: 2-[(2S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-ethylpiperidin-2-yl]ethyl carbamimidate
• PubChem CID: 153336570
• Molecular Formula: C33H41ClFN7O2
• Molecular Weight: 622.19 g/mol
• Exact Mass: 621.30
• IUPAC Name: 2-[(2S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-ethylpiperidin-2-yl]ethyl carbamimidate
• SMILES: [H]/N=C(\N)OCC[C@@H]1CCCC(c2ccc(-n3cc4cc(-c5cc(CCC[C@H](C)N)cc(Cl)c5F)[nH]c4nc3=O)cc2)N1CC
• InChI: InChI=1S/C33H41ClFN7O2/c1-3-41-24(14-15-44-32(37)38)8-5-9-29(41)22-10-12-25(13-11-22)42-19-23-18-28(39-31(23)40-33(42)43)26-16-21(7-4-6-20(2)36)17-27(34)30(26)35/h10-13,16-20,24,29H,3-9,14-15,36H2,1-2H3,(H3,37,38)(H,39,40,43)/t20-,24-,29?/m0/s1
• InChIKey: SRRDCLRFNDDUKX-IYBSEAIPSA-N
• XLogP: 6.06
• TPSA: 139.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.19
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)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-ethylpiperidin-2-yl]ethyl carbamimidate?

The IUPAC name of 2-[(2S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-ethylpiperidin-2-yl]ethyl carbamimidate (CID 153336570) is 2-[(2S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-ethylpiperidin-2-yl]ethyl carbamimidate.

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

The canonical SMILES for 2-[(2S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-ethylpiperidin-2-yl]ethyl carbamimidate is [H]/N=C(\N)OCC[C@@H]1CCCC(c2ccc(-n3cc4cc(-c5cc(CCC[C@H](C)N)cc(Cl)c5F)[nH]c4nc3=O)cc2)N1CC.

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

The InChIKey is SRRDCLRFNDDUKX-IYBSEAIPSA-N. The full InChI is InChI=1S/C33H41ClFN7O2/c1-3-41-24(14-15-44-32(37)38)8-5-9-29(41)22-10-12-25(13-11-22)42-19-23-18-28(39-31(23)40-33(42)43)26-16-21(7-4-6-20(2)36)17-27(34)30(26)35/h10-13,16-20,24,29H,3-9,14-15,36H2,1-2H3,(H3,37,38)(H,39,40,43)/t20-,24-,29?/m0/s1.

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

2-[(2S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-ethylpiperidin-2-yl]ethyl carbamimidate has a molecular weight of 622.19 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)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-1-ethylpiperidin-2-yl]ethyl carbamimidate is sourced from PubChem (CID 153336570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).