N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methyl-N'-[(3-phenoxyphenyl)methyl]propane-1,3-diamine

C29H27BrClN5O — CID 21068414

About N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methyl-N'-[(3-phenoxyphenyl)methyl]propane-1,3-diamine

N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methyl-N'-[(3-phenoxyphenyl)methyl]propane-1,3-diamine (PubChem CID 21068414) has the molecular formula C29H27BrClN5O and a molecular weight of 576.93 g/mol. Its IUPAC name is N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methyl-N'-[(3-phenoxyphenyl)methyl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methyl-N'-[(3-phenoxyphenyl)methyl]propane-1,3-diamine
• PubChem CID: 21068414
• Molecular Formula: C29H27BrClN5O
• Molecular Weight: 576.93 g/mol
• Exact Mass: 575.11
• IUPAC Name: N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methyl-N'-[(3-phenoxyphenyl)methyl]propane-1,3-diamine
• SMILES: CN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)Cc1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C29H27BrClN5O/c1-35(20-21-9-7-12-23(17-21)37-22-10-3-2-4-11-22)16-8-15-32-28-18-27(24-13-5-6-14-26(24)31)34-29-25(30)19-33-36(28)29/h2-7,9-14,17-19,32H,8,15-16,20H2,1H3
• InChIKey: FZYCDMHFFKDUNA-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 54.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.93
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methyl-N'-[(3-phenoxyphenyl)methyl]propane-1,3-diamine?

The IUPAC name of N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methyl-N'-[(3-phenoxyphenyl)methyl]propane-1,3-diamine (CID 21068414) is N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methyl-N'-[(3-phenoxyphenyl)methyl]propane-1,3-diamine.

What is the SMILES notation for N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methyl-N'-[(3-phenoxyphenyl)methyl]propane-1,3-diamine?

The canonical SMILES for N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methyl-N'-[(3-phenoxyphenyl)methyl]propane-1,3-diamine is CN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)Cc1cccc(Oc2ccccc2)c1.

What is the InChIKey of N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methyl-N'-[(3-phenoxyphenyl)methyl]propane-1,3-diamine?

The InChIKey is FZYCDMHFFKDUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrClN5O/c1-35(20-21-9-7-12-23(17-21)37-22-10-3-2-4-11-22)16-8-15-32-28-18-27(24-13-5-6-14-26(24)31)34-29-25(30)19-33-36(28)29/h2-7,9-14,17-19,32H,8,15-16,20H2,1H3.

What are the key properties of N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methyl-N'-[(3-phenoxyphenyl)methyl]propane-1,3-diamine?

N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methyl-N'-[(3-phenoxyphenyl)methyl]propane-1,3-diamine has a molecular weight of 576.93 g/mol, XLogP of 7.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methyl-N'-[(3-phenoxyphenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 21068414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).