2-[3-[[(1S)-1-[4-[6-[5-[2-[1-(aminomethyl)cyclopropyl]ethyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine

C30H36ClFN8O — CID 122456570

About 2-[3-[[(1S)-1-[4-[6-[5-[2-[1-(aminomethyl)cyclopropyl]ethyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine

2-[3-[[(1S)-1-[4-[6-[5-[2-[1-(aminomethyl)cyclopropyl]ethyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (PubChem CID 122456570) has the molecular formula C30H36ClFN8O and a molecular weight of 579.12 g/mol. Its IUPAC name is 2-[3-[[(1S)-1-[4-[6-[5-[2-[1-(aminomethyl)cyclopropyl]ethyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[[(1S)-1-[4-[6-[5-[2-[1-(aminomethyl)cyclopropyl]ethyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
• PubChem CID: 122456570
• Molecular Formula: C30H36ClFN8O
• Molecular Weight: 579.12 g/mol
• Exact Mass: 578.27
• IUPAC Name: 2-[3-[[(1S)-1-[4-[6-[5-[2-[1-(aminomethyl)cyclopropyl]ethyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
• SMILES: C[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(-c4cc(CCC5(CN)CC5)cc(Cl)c4F)[nH]c3nc2=O)cc1
• InChI: InChI=1S/C30H36ClFN8O/c1-18(36-11-2-12-37-28(34)35)20-3-5-22(6-4-20)40-16-21-15-25(38-27(21)39-29(40)41)23-13-19(14-24(31)26(23)32)7-8-30(17-33)9-10-30/h3-6,13-16,18,36H,2,7-12,17,33H2,1H3,(H4,34,35,37)(H,38,39,41)/t18-/m0/s1
• InChIKey: ALVIUDKCRDQHHA-SFHVURJKSA-N
• XLogP: 4.16
• TPSA: 153.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.12
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S)-1-[4-[6-[5-[2-[1-(aminomethyl)cyclopropyl]ethyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?

The IUPAC name of 2-[3-[[(1S)-1-[4-[6-[5-[2-[1-(aminomethyl)cyclopropyl]ethyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (CID 122456570) is 2-[3-[[(1S)-1-[4-[6-[5-[2-[1-(aminomethyl)cyclopropyl]ethyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine.

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

The canonical SMILES for 2-[3-[[(1S)-1-[4-[6-[5-[2-[1-(aminomethyl)cyclopropyl]ethyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine is C[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(-c4cc(CCC5(CN)CC5)cc(Cl)c4F)[nH]c3nc2=O)cc1.

What is the InChIKey of 2-[3-[[(1S)-1-[4-[6-[5-[2-[1-(aminomethyl)cyclopropyl]ethyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?

The InChIKey is ALVIUDKCRDQHHA-SFHVURJKSA-N. The full InChI is InChI=1S/C30H36ClFN8O/c1-18(36-11-2-12-37-28(34)35)20-3-5-22(6-4-20)40-16-21-15-25(38-27(21)39-29(40)41)23-13-19(14-24(31)26(23)32)7-8-30(17-33)9-10-30/h3-6,13-16,18,36H,2,7-12,17,33H2,1H3,(H4,34,35,37)(H,38,39,41)/t18-/m0/s1.

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

2-[3-[[(1S)-1-[4-[6-[5-[2-[1-(aminomethyl)cyclopropyl]ethyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine has a molecular weight of 579.12 g/mol, XLogP of 4.16, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(1S)-1-[4-[6-[5-[2-[1-(aminomethyl)cyclopropyl]ethyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine is sourced from PubChem (CID 122456570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).