N-(1,3-benzodioxol-5-yl)-4-[2-(2-pyridin-2-ylethynyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]pyrimidin-2-amine

C24H19N7O2 — CID 177376529

About N-(1,3-benzodioxol-5-yl)-4-[2-(2-pyridin-2-ylethynyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]pyrimidin-2-amine

N-(1,3-benzodioxol-5-yl)-4-[2-(2-pyridin-2-ylethynyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 177376529) has the molecular formula C24H19N7O2 and a molecular weight of 437.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-[2-(2-pyridin-2-ylethynyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-4-[2-(2-pyridin-2-ylethynyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]pyrimidin-2-amine
• PubChem CID: 177376529
• Molecular Formula: C24H19N7O2
• Molecular Weight: 437.46 g/mol
• Exact Mass: 437.16
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-4-[2-(2-pyridin-2-ylethynyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]pyrimidin-2-amine
• SMILES: C(#Cc1cc2n(n1)CCCN2c1ccnc(Nc2ccc3c(c2)OCO3)n1)c1ccccn1
• InChI: InChI=1S/C24H19N7O2/c1-2-10-25-17(4-1)5-6-19-15-23-30(12-3-13-31(23)29-19)22-9-11-26-24(28-22)27-18-7-8-20-21(14-18)33-16-32-20/h1-2,4,7-11,14-15H,3,12-13,16H2,(H,26,27,28)
• InChIKey: RQAMPUTZRHWTPT-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 90.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.46
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-[2-(2-pyridin-2-ylethynyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]pyrimidin-2-amine?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-[2-(2-pyridin-2-ylethynyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]pyrimidin-2-amine (CID 177376529) is N-(1,3-benzodioxol-5-yl)-4-[2-(2-pyridin-2-ylethynyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]pyrimidin-2-amine.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-[2-(2-pyridin-2-ylethynyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]pyrimidin-2-amine?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-[2-(2-pyridin-2-ylethynyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]pyrimidin-2-amine is C(#Cc1cc2n(n1)CCCN2c1ccnc(Nc2ccc3c(c2)OCO3)n1)c1ccccn1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-[2-(2-pyridin-2-ylethynyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]pyrimidin-2-amine?

The InChIKey is RQAMPUTZRHWTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N7O2/c1-2-10-25-17(4-1)5-6-19-15-23-30(12-3-13-31(23)29-19)22-9-11-26-24(28-22)27-18-7-8-20-21(14-18)33-16-32-20/h1-2,4,7-11,14-15H,3,12-13,16H2,(H,26,27,28).

What are the key properties of N-(1,3-benzodioxol-5-yl)-4-[2-(2-pyridin-2-ylethynyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]pyrimidin-2-amine?

N-(1,3-benzodioxol-5-yl)-4-[2-(2-pyridin-2-ylethynyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 437.46 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-4-[2-(2-pyridin-2-ylethynyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 177376529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).