1-[(1S,2R,5S)-5-(3-aminophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea

C27H35ClFN5O — CID 11511671

About 1-[(1S,2R,5S)-5-(3-aminophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea

1-[(1S,2R,5S)-5-(3-aminophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea (PubChem CID 11511671) has the molecular formula C27H35ClFN5O and a molecular weight of 500.06 g/mol. Its IUPAC name is 1-[(1S,2R,5S)-5-(3-aminophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea.

Molecular Properties

• Compound Name: 1-[(1S,2R,5S)-5-(3-aminophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea
• PubChem CID: 11511671
• Molecular Formula: C27H35ClFN5O
• Molecular Weight: 500.06 g/mol
• Exact Mass: 499.25
• IUPAC Name: 1-[(1S,2R,5S)-5-(3-aminophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea
• SMILES: CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(N)c4)C[C@H]23)CC1
• InChI: InChI=1S/C27H35ClFN5O/c1-32-12-14-33(15-13-32)10-3-11-34(26(35)31-21-6-7-24(29)23(28)17-21)25-8-9-27(18-22(25)27)19-4-2-5-20(30)16-19/h2,4-7,16-17,22,25H,3,8-15,18,30H2,1H3,(H,31,35)/t22-,25-,27-/m1/s1
• InChIKey: XNXZHSREQUABAF-AVPJRLCVSA-N
• XLogP: 4.65
• TPSA: 64.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.06
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,5S)-5-(3-aminophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea?

The IUPAC name of 1-[(1S,2R,5S)-5-(3-aminophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea (CID 11511671) is 1-[(1S,2R,5S)-5-(3-aminophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea.

What is the SMILES notation for 1-[(1S,2R,5S)-5-(3-aminophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea?

The canonical SMILES for 1-[(1S,2R,5S)-5-(3-aminophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea is CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(N)c4)C[C@H]23)CC1.

What is the InChIKey of 1-[(1S,2R,5S)-5-(3-aminophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea?

The InChIKey is XNXZHSREQUABAF-AVPJRLCVSA-N. The full InChI is InChI=1S/C27H35ClFN5O/c1-32-12-14-33(15-13-32)10-3-11-34(26(35)31-21-6-7-24(29)23(28)17-21)25-8-9-27(18-22(25)27)19-4-2-5-20(30)16-19/h2,4-7,16-17,22,25H,3,8-15,18,30H2,1H3,(H,31,35)/t22-,25-,27-/m1/s1.

What are the key properties of 1-[(1S,2R,5S)-5-(3-aminophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea?

1-[(1S,2R,5S)-5-(3-aminophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea has a molecular weight of 500.06 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2R,5S)-5-(3-aminophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3-chloro-4-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 11511671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).