5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H24F2N6O4 — CID 154678724

About 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 154678724) has the molecular formula C21H24F2N6O4 and a molecular weight of 462.46 g/mol. Its IUPAC name is 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 154678724
• Molecular Formula: C21H24F2N6O4
• Molecular Weight: 462.46 g/mol
• Exact Mass: 462.18
• IUPAC Name: 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CNc1cc(Nc2c(F)c(F)cc3c2OCCO3)nc2c(C(=O)NCC(C)(C)CO)cnn12
• InChI: InChI=1S/C21H24F2N6O4/c1-21(2,10-30)9-25-20(31)11-8-26-29-15(24-3)7-14(28-19(11)29)27-17-16(23)12(22)6-13-18(17)33-5-4-32-13/h6-8,24,30H,4-5,9-10H2,1-3H3,(H,25,31)(H,27,28)
• InChIKey: HRVXLYVSGREXGO-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 122.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.46
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 154678724) is 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2c(F)c(F)cc3c2OCCO3)nc2c(C(=O)NCC(C)(C)CO)cnn12.

What is the InChIKey of 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is HRVXLYVSGREXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O4/c1-21(2,10-30)9-25-20(31)11-8-26-29-15(24-3)7-14(28-19(11)29)27-17-16(23)12(22)6-13-18(17)33-5-4-32-13/h6-8,24,30H,4-5,9-10H2,1-3H3,(H,25,31)(H,27,28).

What are the key properties of 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 462.46 g/mol, XLogP of 2.31, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 154678724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).