6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2R,6S)-6-[2-[(2-fluoro-3-iminopropyl)amino]ethyl]piperazin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C32H39ClF2N8O — CID 153372368

About 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2R,6S)-6-[2-[(2-fluoro-3-iminopropyl)amino]ethyl]piperazin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2R,6S)-6-[2-[(2-fluoro-3-iminopropyl)amino]ethyl]piperazin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 153372368) has the molecular formula C32H39ClF2N8O and a molecular weight of 625.17 g/mol. Its IUPAC name is 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2R,6S)-6-[2-[(2-fluoro-3-iminopropyl)amino]ethyl]piperazin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2R,6S)-6-[2-[(2-fluoro-3-iminopropyl)amino]ethyl]piperazin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• PubChem CID: 153372368
• Molecular Formula: C32H39ClF2N8O
• Molecular Weight: 625.17 g/mol
• Exact Mass: 624.29
• IUPAC Name: 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2R,6S)-6-[2-[(2-fluoro-3-iminopropyl)amino]ethyl]piperazin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• SMILES: [H]/N=C/C(F)CNCC[C@H]1CNC[C@@H](c2ccc(-n3cc4cc(-c5cc(CCC[C@H](C)N)cc(Cl)c5F)[nH]c4nc3=O)cc2)N1
• InChI: InChI=1S/C32H39ClF2N8O/c1-19(37)3-2-4-20-11-26(30(35)27(33)12-20)28-13-22-18-43(32(44)42-31(22)41-28)25-7-5-21(6-8-25)29-17-39-16-24(40-29)9-10-38-15-23(34)14-36/h5-8,11-14,18-19,23-24,29,36,38-40H,2-4,9-10,15-17,37H2,1H3,(H,41,42,44)/b36-14+/t19-,23?,24-,29-/m0/s1
• InChIKey: AJEDMFBWGAMZLK-DPNFKCASSA-N
• XLogP: 4.41
• TPSA: 136.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.17
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2R,6S)-6-[2-[(2-fluoro-3-iminopropyl)amino]ethyl]piperazin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2R,6S)-6-[2-[(2-fluoro-3-iminopropyl)amino]ethyl]piperazin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 153372368) is 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2R,6S)-6-[2-[(2-fluoro-3-iminopropyl)amino]ethyl]piperazin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2R,6S)-6-[2-[(2-fluoro-3-iminopropyl)amino]ethyl]piperazin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2R,6S)-6-[2-[(2-fluoro-3-iminopropyl)amino]ethyl]piperazin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is [H]/N=C/C(F)CNCC[C@H]1CNC[C@@H](c2ccc(-n3cc4cc(-c5cc(CCC[C@H](C)N)cc(Cl)c5F)[nH]c4nc3=O)cc2)N1.

What is the InChIKey of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2R,6S)-6-[2-[(2-fluoro-3-iminopropyl)amino]ethyl]piperazin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The InChIKey is AJEDMFBWGAMZLK-DPNFKCASSA-N. The full InChI is InChI=1S/C32H39ClF2N8O/c1-19(37)3-2-4-20-11-26(30(35)27(33)12-20)28-13-22-18-43(32(44)42-31(22)41-28)25-7-5-21(6-8-25)29-17-39-16-24(40-29)9-10-38-15-23(34)14-36/h5-8,11-14,18-19,23-24,29,36,38-40H,2-4,9-10,15-17,37H2,1H3,(H,41,42,44)/b36-14+/t19-,23?,24-,29-/m0/s1.

What are the key properties of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2R,6S)-6-[2-[(2-fluoro-3-iminopropyl)amino]ethyl]piperazin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2R,6S)-6-[2-[(2-fluoro-3-iminopropyl)amino]ethyl]piperazin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 625.17 g/mol, XLogP of 4.41, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2R,6S)-6-[2-[(2-fluoro-3-iminopropyl)amino]ethyl]piperazin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153372368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).