1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(2-fluorophenyl)-1-methylurea

C23H21BrClFN6O — CID 21065406

About 1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(2-fluorophenyl)-1-methylurea

1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(2-fluorophenyl)-1-methylurea (PubChem CID 21065406) has the molecular formula C23H21BrClFN6O and a molecular weight of 531.82 g/mol. Its IUPAC name is 1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(2-fluorophenyl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(2-fluorophenyl)-1-methylurea
• PubChem CID: 21065406
• Molecular Formula: C23H21BrClFN6O
• Molecular Weight: 531.82 g/mol
• Exact Mass: 530.06
• IUPAC Name: 1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(2-fluorophenyl)-1-methylurea
• SMILES: CN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C23H21BrClFN6O/c1-31(23(33)30-19-10-5-4-9-18(19)26)12-6-11-27-21-13-20(15-7-2-3-8-17(15)25)29-22-16(24)14-28-32(21)22/h2-5,7-10,13-14,27H,6,11-12H2,1H3,(H,30,33)
• InChIKey: RYUAUDMPSSYEQT-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 74.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.82
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(2-fluorophenyl)-1-methylurea?

The IUPAC name of 1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(2-fluorophenyl)-1-methylurea (CID 21065406) is 1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(2-fluorophenyl)-1-methylurea.

What is the SMILES notation for 1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(2-fluorophenyl)-1-methylurea?

The canonical SMILES for 1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(2-fluorophenyl)-1-methylurea is CN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)C(=O)Nc1ccccc1F.

What is the InChIKey of 1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(2-fluorophenyl)-1-methylurea?

The InChIKey is RYUAUDMPSSYEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClFN6O/c1-31(23(33)30-19-10-5-4-9-18(19)26)12-6-11-27-21-13-20(15-7-2-3-8-17(15)25)29-22-16(24)14-28-32(21)22/h2-5,7-10,13-14,27H,6,11-12H2,1H3,(H,30,33).

What are the key properties of 1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(2-fluorophenyl)-1-methylurea?

1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(2-fluorophenyl)-1-methylurea has a molecular weight of 531.82 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-3-(2-fluorophenyl)-1-methylurea is sourced from PubChem (CID 21065406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).