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

C25H25BrN6O2 — CID 21066079

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

5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21066079) has the molecular formula C25H25BrN6O2 and a molecular weight of 521.42 g/mol. Its IUPAC name is 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 21066079
• Molecular Formula: C25H25BrN6O2
• Molecular Weight: 521.42 g/mol
• Exact Mass: 520.12
• IUPAC Name: 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: Brc1cnn2c(NCc3cccnc3)cc(C3CCCN(Cc4ccc5c(c4)OCO5)C3)nc12
• InChI: InChI=1S/C25H25BrN6O2/c26-20-13-29-32-24(28-12-18-3-1-7-27-11-18)10-21(30-25(20)32)19-4-2-8-31(15-19)14-17-5-6-22-23(9-17)34-16-33-22/h1,3,5-7,9-11,13,19,28H,2,4,8,12,14-16H2
• InChIKey: FGPHGXCSWJYJTG-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 76.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.42
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 21066079) is 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

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

The canonical SMILES for 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is Brc1cnn2c(NCc3cccnc3)cc(C3CCCN(Cc4ccc5c(c4)OCO5)C3)nc12.

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

The InChIKey is FGPHGXCSWJYJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN6O2/c26-20-13-29-32-24(28-12-18-3-1-7-27-11-18)10-21(30-25(20)32)19-4-2-8-31(15-19)14-17-5-6-22-23(9-17)34-16-33-22/h1,3,5-7,9-11,13,19,28H,2,4,8,12,14-16H2.

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

5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 521.42 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21066079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).