3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]propane-1-thiol

C21H25BrClN5S — CID 58781329

About 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]propane-1-thiol

3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]propane-1-thiol (PubChem CID 58781329) has the molecular formula C21H25BrClN5S and a molecular weight of 494.89 g/mol. Its IUPAC name is 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]propane-1-thiol.

Molecular Properties

• Compound Name: 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]propane-1-thiol
• PubChem CID: 58781329
• Molecular Formula: C21H25BrClN5S
• Molecular Weight: 494.89 g/mol
• Exact Mass: 493.07
• IUPAC Name: 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]propane-1-thiol
• SMILES: SCCCN1CCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1
• InChI: InChI=1S/C21H25BrClN5S/c22-17-14-25-28-20(24-13-15-6-9-27(10-7-15)8-3-11-29)12-19(26-21(17)28)16-4-1-2-5-18(16)23/h1-2,4-5,12,14-15,24,29H,3,6-11,13H2
• InChIKey: ZJFHBVLSFIUTHN-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 45.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.89
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]propane-1-thiol?

The IUPAC name of 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]propane-1-thiol (CID 58781329) is 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]propane-1-thiol.

What is the SMILES notation for 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]propane-1-thiol?

The canonical SMILES for 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]propane-1-thiol is SCCCN1CCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1.

What is the InChIKey of 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]propane-1-thiol?

The InChIKey is ZJFHBVLSFIUTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClN5S/c22-17-14-25-28-20(24-13-15-6-9-27(10-7-15)8-3-11-29)12-19(26-21(17)28)16-4-1-2-5-18(16)23/h1-2,4-5,12,14-15,24,29H,3,6-11,13H2.

What are the key properties of 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]propane-1-thiol?

3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]propane-1-thiol has a molecular weight of 494.89 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]propane-1-thiol is sourced from PubChem (CID 58781329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).