1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]propan-2-ol

C74H67F6N21O — CID 158172196

About 1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]propan-2-ol

1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]propan-2-ol (PubChem CID 158172196) has the molecular formula C74H67F6N21O and a molecular weight of 1380.48 g/mol. Its IUPAC name is 1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]propan-2-ol
• PubChem CID: 158172196
• Molecular Formula: C74H67F6N21O
• Molecular Weight: 1380.48 g/mol
• Exact Mass: 1379.57
• IUPAC Name: 1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]propan-2-ol
• SMILES: CC(C)(O)c1nccc2cc(Nc3[nH]nc4ncccc34)ccc12.CCCC(F)(F)c1nccc2cc(Nc3[nH]nc4ncccc34)ccc12.CCCC(F)(F)c1nccc2cc(Nc3[nH]nc4nccnc34)ccc12.CCCC(F)(F)c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12
• InChI: InChI=1S/2C19H17F2N5.C18H16F2N6.C18H17N5O/c1-2-8-19(20,21)17-14-6-5-13(11-12(14)7-10-23-17)24-18-16-15(25-26-18)4-3-9-22-16;1-2-8-19(20,21)16-14-6-5-13(11-12(14)7-10-22-16)24-18-15-4-3-9-23-17(15)25-26-18;1-2-6-18(19,20)15-13-4-3-12(10-11(13)5-7-22-15)24-17-14-16(25-26-17)23-9-8-21-14;1-18(2,24)15-13-6-5-12(10-11(13)7-9-19-15)21-17-14-4-3-8-20-16(14)22-23-17/h3-7,9-11H,2,8H2,1H3,(H2,24,25,26);3-7,9-11H,2,8H2,1H3,(H2,23,24,25,26);3-5,7-10H,2,6H2,1H3,(H2,23,24,25,26);3-10,24H,1-2H3,(H2,20,21,22,23)
• InChIKey: FXOYLXZHADEXKY-UHFFFAOYSA-N
• XLogP: 18.30
• TPSA: 299.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1380.48
LogP ≤ 5	18.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]propan-2-ol?

The IUPAC name of 1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]propan-2-ol (CID 158172196) is 1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]propan-2-ol.

What is the SMILES notation for 1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]propan-2-ol?

The canonical SMILES for 1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]propan-2-ol is CC(C)(O)c1nccc2cc(Nc3[nH]nc4ncccc34)ccc12.CCCC(F)(F)c1nccc2cc(Nc3[nH]nc4ncccc34)ccc12.CCCC(F)(F)c1nccc2cc(Nc3[nH]nc4nccnc34)ccc12.CCCC(F)(F)c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12.

What is the InChIKey of 1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]propan-2-ol?

The InChIKey is FXOYLXZHADEXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H17F2N5.C18H16F2N6.C18H17N5O/c1-2-8-19(20,21)17-14-6-5-13(11-12(14)7-10-23-17)24-18-16-15(25-26-18)4-3-9-22-16;1-2-8-19(20,21)16-14-6-5-13(11-12(14)7-10-22-16)24-18-15-4-3-9-23-17(15)25-26-18;1-2-6-18(19,20)15-13-4-3-12(10-11(13)5-7-22-15)24-17-14-16(25-26-17)23-9-8-21-14;1-18(2,24)15-13-6-5-12(10-11(13)7-9-19-15)21-17-14-4-3-8-20-16(14)22-23-17/h3-7,9-11H,2,8H2,1H3,(H2,24,25,26);3-7,9-11H,2,8H2,1H3,(H2,23,24,25,26);3-5,7-10H,2,6H2,1H3,(H2,23,24,25,26);3-10,24H,1-2H3,(H2,20,21,22,23).

What are the key properties of 1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]propan-2-ol?

1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]propan-2-ol has a molecular weight of 1380.48 g/mol, XLogP of 18.30, 18 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)isoquinolin-6-amine;1-(1,1-difluorobutyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)isoquinolin-6-amine;2-[6-(2H-pyrazolo[3,4-b]pyridin-3-ylamino)isoquinolin-1-yl]propan-2-ol is sourced from PubChem (CID 158172196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).