3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C25H27BrN6S — CID 21066490

About 3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21066490) has the molecular formula C25H27BrN6S and a molecular weight of 523.50 g/mol. Its IUPAC name is 3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 21066490
• Molecular Formula: C25H27BrN6S
• Molecular Weight: 523.50 g/mol
• Exact Mass: 522.12
• IUPAC Name: 3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: CSc1ccccc1CN1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
• InChI: InChI=1S/C25H27BrN6S/c1-33-23-9-3-2-7-20(23)17-31-11-5-8-19(16-31)22-12-24(28-14-18-6-4-10-27-13-18)32-25(30-22)21(26)15-29-32/h2-4,6-7,9-10,12-13,15,19,28H,5,8,11,14,16-17H2,1H3
• InChIKey: KEFGYHCRKKOTQS-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 58.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.50
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 21066490) is 3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is CSc1ccccc1CN1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1.

What is the InChIKey of 3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is KEFGYHCRKKOTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN6S/c1-33-23-9-3-2-7-20(23)17-31-11-5-8-19(16-31)22-12-24(28-14-18-6-4-10-27-13-18)32-25(30-22)21(26)15-29-32/h2-4,6-7,9-10,12-13,15,19,28H,5,8,11,14,16-17H2,1H3.

What are the key properties of 3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 523.50 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21066490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).