4-acetamido-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzamide

C25H24BrClN6O2 — CID 21066354

IUPAC4-acetamido-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzamide
SMILESCC(=O)Nc1ccc(C(=O)N(C)CCCNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1
InChIInChI=1S/C25H24BrClN6O2/c1-16(34)30-18-10-8-17(9-11-18)25(35)32(2)13-5-12-28-23-14-22(19-6-3-4-7-21(19)27)31-24-20(26)15-29-33(23)24/h3-4,6-11,14-15,28H,5,12-13H2,1-2H3,(H,30,34)
InChIKeyAWDITEUQCNOOJZ-UHFFFAOYSA-N
MW555.86 g/mol
LogP5.34
Rot. Bonds8

About 4-acetamido-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzamide

4-acetamido-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzamide (PubChem CID 21066354) has the molecular formula C25H24BrClN6O2 and a molecular weight of 555.86 g/mol. Its IUPAC name is 4-acetamido-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-acetamido-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzamide
PubChem CID21066354
Molecular FormulaC25H24BrClN6O2
Molecular Weight555.86 g/mol
Exact Mass554.08
IUPAC Name4-acetamido-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzamide
SMILESCC(=O)Nc1ccc(C(=O)N(C)CCCNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1
InChIInChI=1S/C25H24BrClN6O2/c1-16(34)30-18-10-8-17(9-11-18)25(35)32(2)13-5-12-28-23-14-22(19-6-3-4-7-21(19)27)31-24-20(26)15-29-33(23)24/h3-4,6-11,14-15,28H,5,12-13H2,1-2H3,(H,30,34)
InChIKeyAWDITEUQCNOOJZ-UHFFFAOYSA-N
XLogP5.34
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.86
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzamide?
The IUPAC name of 4-acetamido-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzamide (CID 21066354) is 4-acetamido-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzamide.
What is the SMILES notation for 4-acetamido-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzamide?
The canonical SMILES for 4-acetamido-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzamide is CC(=O)Nc1ccc(C(=O)N(C)CCCNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1.
What is the InChIKey of 4-acetamido-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzamide?
The InChIKey is AWDITEUQCNOOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrClN6O2/c1-16(34)30-18-10-8-17(9-11-18)25(35)32(2)13-5-12-28-23-14-22(19-6-3-4-7-21(19)27)31-24-20(26)15-29-33(23)24/h3-4,6-11,14-15,28H,5,12-13H2,1-2H3,(H,30,34).
What are the key properties of 4-acetamido-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzamide?
4-acetamido-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzamide has a molecular weight of 555.86 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzamide is sourced from PubChem (CID 21066354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).