2-[3-[[(1S)-1-[4-[4-amino-5-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]ethynyl]-2-oxopyrimidin-1-yl]phenyl]ethyl]amino]propyl]guanidine

C29H36ClFN8O — CID 122428238

About 2-[3-[[(1S)-1-[4-[4-amino-5-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]ethynyl]-2-oxopyrimidin-1-yl]phenyl]ethyl]amino]propyl]guanidine

2-[3-[[(1S)-1-[4-[4-amino-5-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]ethynyl]-2-oxopyrimidin-1-yl]phenyl]ethyl]amino]propyl]guanidine (PubChem CID 122428238) has the molecular formula C29H36ClFN8O and a molecular weight of 567.11 g/mol. Its IUPAC name is 2-[3-[[(1S)-1-[4-[4-amino-5-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]ethynyl]-2-oxopyrimidin-1-yl]phenyl]ethyl]amino]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[[(1S)-1-[4-[4-amino-5-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]ethynyl]-2-oxopyrimidin-1-yl]phenyl]ethyl]amino]propyl]guanidine
• PubChem CID: 122428238
• Molecular Formula: C29H36ClFN8O
• Molecular Weight: 567.11 g/mol
• Exact Mass: 566.27
• IUPAC Name: 2-[3-[[(1S)-1-[4-[4-amino-5-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]ethynyl]-2-oxopyrimidin-1-yl]phenyl]ethyl]amino]propyl]guanidine
• SMILES: C[C@H](N)CCCc1cc(Cl)c(F)c(C#Cc2cn(-c3ccc([C@H](C)NCCCN=C(N)N)cc3)c(=O)nc2N)c1
• InChI: InChI=1S/C29H36ClFN8O/c1-18(32)5-3-6-20-15-22(26(31)25(30)16-20)7-8-23-17-39(29(40)38-27(23)33)24-11-9-21(10-12-24)19(2)36-13-4-14-37-28(34)35/h9-12,15-19,36H,3-6,13-14,32H2,1-2H3,(H2,33,38,40)(H4,34,35,37)/t18-,19-/m0/s1
• InChIKey: KEOIGRMSGAHWCU-OALUTQOASA-N
• XLogP: 2.99
• TPSA: 163.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.11
LogP ≤ 5	2.99
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S)-1-[4-[4-amino-5-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]ethynyl]-2-oxopyrimidin-1-yl]phenyl]ethyl]amino]propyl]guanidine?

The IUPAC name of 2-[3-[[(1S)-1-[4-[4-amino-5-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]ethynyl]-2-oxopyrimidin-1-yl]phenyl]ethyl]amino]propyl]guanidine (CID 122428238) is 2-[3-[[(1S)-1-[4-[4-amino-5-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]ethynyl]-2-oxopyrimidin-1-yl]phenyl]ethyl]amino]propyl]guanidine.

What is the SMILES notation for 2-[3-[[(1S)-1-[4-[4-amino-5-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]ethynyl]-2-oxopyrimidin-1-yl]phenyl]ethyl]amino]propyl]guanidine?

The canonical SMILES for 2-[3-[[(1S)-1-[4-[4-amino-5-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]ethynyl]-2-oxopyrimidin-1-yl]phenyl]ethyl]amino]propyl]guanidine is C[C@H](N)CCCc1cc(Cl)c(F)c(C#Cc2cn(-c3ccc([C@H](C)NCCCN=C(N)N)cc3)c(=O)nc2N)c1.

What is the InChIKey of 2-[3-[[(1S)-1-[4-[4-amino-5-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]ethynyl]-2-oxopyrimidin-1-yl]phenyl]ethyl]amino]propyl]guanidine?

The InChIKey is KEOIGRMSGAHWCU-OALUTQOASA-N. The full InChI is InChI=1S/C29H36ClFN8O/c1-18(32)5-3-6-20-15-22(26(31)25(30)16-20)7-8-23-17-39(29(40)38-27(23)33)24-11-9-21(10-12-24)19(2)36-13-4-14-37-28(34)35/h9-12,15-19,36H,3-6,13-14,32H2,1-2H3,(H2,33,38,40)(H4,34,35,37)/t18-,19-/m0/s1.

What are the key properties of 2-[3-[[(1S)-1-[4-[4-amino-5-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]ethynyl]-2-oxopyrimidin-1-yl]phenyl]ethyl]amino]propyl]guanidine?

2-[3-[[(1S)-1-[4-[4-amino-5-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]ethynyl]-2-oxopyrimidin-1-yl]phenyl]ethyl]amino]propyl]guanidine has a molecular weight of 567.11 g/mol, XLogP of 2.99, 11 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-[4-amino-5-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]ethynyl]-2-oxopyrimidin-1-yl]phenyl]ethyl]amino]propyl]guanidine is sourced from PubChem (CID 122428238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).