N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C25H23BrClN5O3 — CID 21068118

About N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 21068118) has the molecular formula C25H23BrClN5O3 and a molecular weight of 556.85 g/mol. Its IUPAC name is N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 21068118
• Molecular Formula: C25H23BrClN5O3
• Molecular Weight: 556.85 g/mol
• Exact Mass: 555.07
• IUPAC Name: N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: O=C(NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)C1COc2ccccc2O1
• InChI: InChI=1S/C25H23BrClN5O3/c26-17-14-30-32-23(13-19(31-24(17)32)16-7-1-2-8-18(16)27)28-11-5-6-12-29-25(33)22-15-34-20-9-3-4-10-21(20)35-22/h1-4,7-10,13-14,22,28H,5-6,11-12,15H2,(H,29,33)
• InChIKey: LYVXMVBVVIUDMT-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 89.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.85
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 21068118) is N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)C1COc2ccccc2O1.

What is the InChIKey of N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is LYVXMVBVVIUDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClN5O3/c26-17-14-30-32-23(13-19(31-24(17)32)16-7-1-2-8-18(16)27)28-11-5-6-12-29-25(33)22-15-34-20-9-3-4-10-21(20)35-22/h1-4,7-10,13-14,22,28H,5-6,11-12,15H2,(H,29,33).

What are the key properties of N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 556.85 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 21068118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).