N-[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfanyl-N',N'-dimethylethane-1,2-diamine

C22H23BrN6S — CID 142876629

About N-[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfanyl-N',N'-dimethylethane-1,2-diamine

N-[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfanyl-N',N'-dimethylethane-1,2-diamine (PubChem CID 142876629) has the molecular formula C22H23BrN6S and a molecular weight of 483.44 g/mol. Its IUPAC name is N-[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfanyl-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfanyl-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 142876629
• Molecular Formula: C22H23BrN6S
• Molecular Weight: 483.44 g/mol
• Exact Mass: 482.09
• IUPAC Name: N-[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfanyl-N',N'-dimethylethane-1,2-diamine
• SMILES: CN(C)CCNSc1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1
• InChI: InChI=1S/C22H23BrN6S/c1-28(2)13-12-25-30-18-10-8-17(9-11-18)26-21-14-20(16-6-4-3-5-7-16)27-22-19(23)15-24-29(21)22/h3-11,14-15,25-26H,12-13H2,1-2H3
• InChIKey: IRSOMSMUXWCITN-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 57.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.44
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfanyl-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfanyl-N',N'-dimethylethane-1,2-diamine (CID 142876629) is N-[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfanyl-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfanyl-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfanyl-N',N'-dimethylethane-1,2-diamine is CN(C)CCNSc1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1.

What is the InChIKey of N-[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfanyl-N',N'-dimethylethane-1,2-diamine?

The InChIKey is IRSOMSMUXWCITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN6S/c1-28(2)13-12-25-30-18-10-8-17(9-11-18)26-21-14-20(16-6-4-3-5-7-16)27-22-19(23)15-24-29(21)22/h3-11,14-15,25-26H,12-13H2,1-2H3.

What are the key properties of N-[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfanyl-N',N'-dimethylethane-1,2-diamine?

N-[4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfanyl-N',N'-dimethylethane-1,2-diamine has a molecular weight of 483.44 g/mol, XLogP of 5.06, 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-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]sulfanyl-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 142876629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).