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

C29H34ClFN8O2 — CID 122428149

About 2-[3-[[(1S)-1-[4-[6-[5-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-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-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (PubChem CID 122428149) has the molecular formula C29H34ClFN8O2 and a molecular weight of 581.10 g/mol. Its IUPAC name is 2-[3-[[(1S)-1-[4-[6-[5-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-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-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
• PubChem CID: 122428149
• Molecular Formula: C29H34ClFN8O2
• Molecular Weight: 581.10 g/mol
• Exact Mass: 580.25
• IUPAC Name: 2-[3-[[(1S)-1-[4-[6-[5-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-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([C@@H]5CC[C@H](CN)O5)cc(Cl)c4F)[nH]c3nc2=O)cc1
• InChI: InChI=1S/C29H34ClFN8O2/c1-16(35-9-2-10-36-28(33)34)17-3-5-20(6-4-17)39-15-19-13-24(37-27(19)38-29(39)40)22-11-18(12-23(30)26(22)31)25-8-7-21(14-32)41-25/h3-6,11-13,15-16,21,25,35H,2,7-10,14,32H2,1H3,(H4,33,34,36)(H,37,38,40)/t16-,21+,25-/m0/s1
• InChIKey: LTVUBOPYLYLIGW-LMNXFLSBSA-N
• XLogP: 3.67
• TPSA: 162.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.10
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-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-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (CID 122428149) is 2-[3-[[(1S)-1-[4-[6-[5-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-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-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-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-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-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([C@@H]5CC[C@H](CN)O5)cc(Cl)c4F)[nH]c3nc2=O)cc1.

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

The InChIKey is LTVUBOPYLYLIGW-LMNXFLSBSA-N. The full InChI is InChI=1S/C29H34ClFN8O2/c1-16(35-9-2-10-36-28(33)34)17-3-5-20(6-4-17)39-15-19-13-24(37-27(19)38-29(39)40)22-11-18(12-23(30)26(22)31)25-8-7-21(14-32)41-25/h3-6,11-13,15-16,21,25,35H,2,7-10,14,32H2,1H3,(H4,33,34,36)(H,37,38,40)/t16-,21+,25-/m0/s1.

What are the key properties of 2-[3-[[(1S)-1-[4-[6-[5-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-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-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine has a molecular weight of 581.10 g/mol, XLogP of 3.67, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(1S)-1-[4-[6-[5-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine is sourced from PubChem (CID 122428149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).