[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;bis(5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]oxypyrazin-2-amine)

C69H83F2N21O3 — CID 167595203

About [1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;bis(5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]oxypyrazin-2-amine)

[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;bis(5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]oxypyrazin-2-amine) (PubChem CID 167595203) has the molecular formula C69H83F2N21O3 and a molecular weight of 1292.56 g/mol. Its IUPAC name is [1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;bis(5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]oxypyrazin-2-amine).

Molecular Properties

• Compound Name: [1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;bis(5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]oxypyrazin-2-amine)
• PubChem CID: 167595203
• Molecular Formula: C69H83F2N21O3
• Molecular Weight: 1292.56 g/mol
• Exact Mass: 1291.70
• IUPAC Name: [1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;bis(5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]oxypyrazin-2-amine)
• SMILES: Cc1cc(-c2cnc(N)c(-n3cc(C(=O)N4CCC(F)(F)C4)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)C4)c3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)C4)c3)n2)cc2c1CCN(C)C2
• InChI: InChI=1S/C23H25F2N7O.2C23H29N7O/c1-14-7-15(8-16-11-30(2)5-3-18(14)16)19-10-27-20(26)21(29-19)32-12-17(9-28-32)22(33)31-6-4-23(24,25)13-31;2*1-15-8-16(9-17-12-28(2)7-5-20(15)17)21-11-25-22(24)23(27-21)31-19-10-26-30(14-19)18-4-6-29(3)13-18/h7-10,12H,3-6,11,13H2,1-2H3,(H2,26,27);2*8-11,14,18H,4-7,12-13H2,1-3H3,(H2,24,25)
• InChIKey: IYXUOXFHKCOXGG-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 263.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1292.56
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of [1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;bis(5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]oxypyrazin-2-amine)?

The IUPAC name of [1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;bis(5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]oxypyrazin-2-amine) (CID 167595203) is [1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;bis(5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]oxypyrazin-2-amine).

What is the SMILES notation for [1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;bis(5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]oxypyrazin-2-amine)?

The canonical SMILES for [1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;bis(5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]oxypyrazin-2-amine) is Cc1cc(-c2cnc(N)c(-n3cc(C(=O)N4CCC(F)(F)C4)cn3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)C4)c3)n2)cc2c1CCN(C)C2.Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)C4)c3)n2)cc2c1CCN(C)C2.

What is the InChIKey of [1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;bis(5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]oxypyrazin-2-amine)?

The InChIKey is IYXUOXFHKCOXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7O.2C23H29N7O/c1-14-7-15(8-16-11-30(2)5-3-18(14)16)19-10-27-20(26)21(29-19)32-12-17(9-28-32)22(33)31-6-4-23(24,25)13-31;2*1-15-8-16(9-17-12-28(2)7-5-20(15)17)21-11-25-22(24)23(27-21)31-19-10-26-30(14-19)18-4-6-29(3)13-18/h7-10,12H,3-6,11,13H2,1-2H3,(H2,26,27);2*8-11,14,18H,4-7,12-13H2,1-3H3,(H2,24,25).

What are the key properties of [1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;bis(5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]oxypyrazin-2-amine)?

[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;bis(5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]oxypyrazin-2-amine) has a molecular weight of 1292.56 g/mol, XLogP of 8.46, 11 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]pyrazol-4-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;bis(5-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]oxypyrazin-2-amine) is sourced from PubChem (CID 167595203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).