N-[2-[1-[7-(7-fluoro-3-methylquinoxalin-2-yl)-4-morpholin-4-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-yl]oxy-2-methylpropyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-7-(3-methyl-5,6,7,8-tetrahydroquinoxalin-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-amine

C44H50F2N16O2 — CID 144537042

About N-[2-[1-[7-(7-fluoro-3-methylquinoxalin-2-yl)-4-morpholin-4-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-yl]oxy-2-methylpropyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-7-(3-methyl-5,6,7,8-tetrahydroquinoxalin-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-amine

N-[2-[1-[7-(7-fluoro-3-methylquinoxalin-2-yl)-4-morpholin-4-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-yl]oxy-2-methylpropyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-7-(3-methyl-5,6,7,8-tetrahydroquinoxalin-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 144537042) has the molecular formula C44H50F2N16O2 and a molecular weight of 872.99 g/mol. Its IUPAC name is N-[2-[1-[7-(7-fluoro-3-methylquinoxalin-2-yl)-4-morpholin-4-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-yl]oxy-2-methylpropyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-7-(3-methyl-5,6,7,8-tetrahydroquinoxalin-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

• Compound Name: N-[2-[1-[7-(7-fluoro-3-methylquinoxalin-2-yl)-4-morpholin-4-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-yl]oxy-2-methylpropyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-7-(3-methyl-5,6,7,8-tetrahydroquinoxalin-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-amine
• PubChem CID: 144537042
• Molecular Formula: C44H50F2N16O2
• Molecular Weight: 872.99 g/mol
• Exact Mass: 872.43
• IUPAC Name: N-[2-[1-[7-(7-fluoro-3-methylquinoxalin-2-yl)-4-morpholin-4-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-yl]oxy-2-methylpropyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-7-(3-methyl-5,6,7,8-tetrahydroquinoxalin-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-amine
• SMILES: Cc1nc2c(nc1-c1cc3nc(N4CC[C@@H](F)C4)nc(NCC(C)(C)OC4CCN(c5nc(N6CCOCC6)n6nc(-c7nc8cc(F)ccc8nc7C)cc6n5)C4)n3n1)CCCC2
• InChI: InChI=1S/C44H50F2N16O2/c1-25-38(50-31-8-6-5-7-30(31)48-25)34-20-36-52-41(59-13-11-28(46)22-59)54-40(61(36)56-34)47-24-44(3,4)64-29-12-14-60(23-29)42-53-37-21-35(57-62(37)43(55-42)58-15-17-63-18-16-58)39-26(2)49-32-10-9-27(45)19-33(32)51-39/h9-10,19-21,28-29H,5-8,11-18,22-24H2,1-4H3,(H,47,52,54)/t28-,29?/m1/s1
• InChIKey: PJLIQEPOXNSBAL-FICMROCWSA-N
• XLogP: 5.13
• TPSA: 177.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.99
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[7-(7-fluoro-3-methylquinoxalin-2-yl)-4-morpholin-4-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-yl]oxy-2-methylpropyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-7-(3-methyl-5,6,7,8-tetrahydroquinoxalin-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-amine?

The IUPAC name of N-[2-[1-[7-(7-fluoro-3-methylquinoxalin-2-yl)-4-morpholin-4-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-yl]oxy-2-methylpropyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-7-(3-methyl-5,6,7,8-tetrahydroquinoxalin-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 144537042) is N-[2-[1-[7-(7-fluoro-3-methylquinoxalin-2-yl)-4-morpholin-4-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-yl]oxy-2-methylpropyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-7-(3-methyl-5,6,7,8-tetrahydroquinoxalin-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-amine.

What is the SMILES notation for N-[2-[1-[7-(7-fluoro-3-methylquinoxalin-2-yl)-4-morpholin-4-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-yl]oxy-2-methylpropyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-7-(3-methyl-5,6,7,8-tetrahydroquinoxalin-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-amine?

The canonical SMILES for N-[2-[1-[7-(7-fluoro-3-methylquinoxalin-2-yl)-4-morpholin-4-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-yl]oxy-2-methylpropyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-7-(3-methyl-5,6,7,8-tetrahydroquinoxalin-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-amine is Cc1nc2c(nc1-c1cc3nc(N4CC[C@@H](F)C4)nc(NCC(C)(C)OC4CCN(c5nc(N6CCOCC6)n6nc(-c7nc8cc(F)ccc8nc7C)cc6n5)C4)n3n1)CCCC2.

What is the InChIKey of N-[2-[1-[7-(7-fluoro-3-methylquinoxalin-2-yl)-4-morpholin-4-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-yl]oxy-2-methylpropyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-7-(3-methyl-5,6,7,8-tetrahydroquinoxalin-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-amine?

The InChIKey is PJLIQEPOXNSBAL-FICMROCWSA-N. The full InChI is InChI=1S/C44H50F2N16O2/c1-25-38(50-31-8-6-5-7-30(31)48-25)34-20-36-52-41(59-13-11-28(46)22-59)54-40(61(36)56-34)47-24-44(3,4)64-29-12-14-60(23-29)42-53-37-21-35(57-62(37)43(55-42)58-15-17-63-18-16-58)39-26(2)49-32-10-9-27(45)19-33(32)51-39/h9-10,19-21,28-29H,5-8,11-18,22-24H2,1-4H3,(H,47,52,54)/t28-,29?/m1/s1.

What are the key properties of N-[2-[1-[7-(7-fluoro-3-methylquinoxalin-2-yl)-4-morpholin-4-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-yl]oxy-2-methylpropyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-7-(3-methyl-5,6,7,8-tetrahydroquinoxalin-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-amine?

N-[2-[1-[7-(7-fluoro-3-methylquinoxalin-2-yl)-4-morpholin-4-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-yl]oxy-2-methylpropyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-7-(3-methyl-5,6,7,8-tetrahydroquinoxalin-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 872.99 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[7-(7-fluoro-3-methylquinoxalin-2-yl)-4-morpholin-4-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-3-yl]oxy-2-methylpropyl]-2-[(3R)-3-fluoropyrrolidin-1-yl]-7-(3-methyl-5,6,7,8-tetrahydroquinoxalin-2-yl)pyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 144537042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).