2-[3-[[(1S)-1-[4-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl]phenyl]ethyl]amino]propyl]guanidine

C29H36ClFN8O — CID 137043638

About 2-[3-[[(1S)-1-[4-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl]phenyl]ethyl]amino]propyl]guanidine

2-[3-[[(1S)-1-[4-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl]phenyl]ethyl]amino]propyl]guanidine (PubChem CID 137043638) has the molecular formula C29H36ClFN8O and a molecular weight of 567.11 g/mol. Its IUPAC name is 2-[3-[[(1S)-1-[4-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl]phenyl]ethyl]amino]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[[(1S)-1-[4-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl]phenyl]ethyl]amino]propyl]guanidine
• PubChem CID: 137043638
• Molecular Formula: C29H36ClFN8O
• Molecular Weight: 567.11 g/mol
• Exact Mass: 566.27
• IUPAC Name: 2-[3-[[(1S)-1-[4-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl]phenyl]ethyl]amino]propyl]guanidine
• SMILES: C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cn3cc(-c4ccc([C@H](C)NCCCN=C(N)N)cc4)c(=O)[nH]c3n2)c1
• InChI: InChI=1S/C29H36ClFN8O/c1-17(32)5-3-6-19-13-22(26(31)24(30)14-19)25-16-39-15-23(27(40)38-29(39)37-25)21-9-7-20(8-10-21)18(2)35-11-4-12-36-28(33)34/h7-10,13-18,35H,3-6,11-12,32H2,1-2H3,(H4,33,34,36)(H,37,38,40)/t17-,18-/m0/s1
• InChIKey: SOPUVNXKEGOQOW-ROUUACIJSA-N
• XLogP: 4.13
• TPSA: 152.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.11
LogP ≤ 5	4.13
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-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl]phenyl]ethyl]amino]propyl]guanidine?

The IUPAC name of 2-[3-[[(1S)-1-[4-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl]phenyl]ethyl]amino]propyl]guanidine (CID 137043638) is 2-[3-[[(1S)-1-[4-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl]phenyl]ethyl]amino]propyl]guanidine.

What is the SMILES notation for 2-[3-[[(1S)-1-[4-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl]phenyl]ethyl]amino]propyl]guanidine?

The canonical SMILES for 2-[3-[[(1S)-1-[4-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl]phenyl]ethyl]amino]propyl]guanidine is C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cn3cc(-c4ccc([C@H](C)NCCCN=C(N)N)cc4)c(=O)[nH]c3n2)c1.

What is the InChIKey of 2-[3-[[(1S)-1-[4-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl]phenyl]ethyl]amino]propyl]guanidine?

The InChIKey is SOPUVNXKEGOQOW-ROUUACIJSA-N. The full InChI is InChI=1S/C29H36ClFN8O/c1-17(32)5-3-6-19-13-22(26(31)24(30)14-19)25-16-39-15-23(27(40)38-29(39)37-25)21-9-7-20(8-10-21)18(2)35-11-4-12-36-28(33)34/h7-10,13-18,35H,3-6,11-12,32H2,1-2H3,(H4,33,34,36)(H,37,38,40)/t17-,18-/m0/s1.

What are the key properties of 2-[3-[[(1S)-1-[4-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl]phenyl]ethyl]amino]propyl]guanidine?

2-[3-[[(1S)-1-[4-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl]phenyl]ethyl]amino]propyl]guanidine has a molecular weight of 567.11 g/mol, XLogP of 4.13, 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-[2-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-6-yl]phenyl]ethyl]amino]propyl]guanidine is sourced from PubChem (CID 137043638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).