1-[[7-(7-fluoro-3-methylquinoxalin-2-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-2-methylpropan-2-ol

C22H24F2N8O — CID 71278167

IUPAC1-[[7-(7-fluoro-3-methylquinoxalin-2-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-2-methylpropan-2-ol
SMILESCc1nc2ccc(F)cc2nc1-c1cc2nc(N3CC[C@@H](F)C3)nc(NCC(C)(C)O)n2n1
InChIInChI=1S/C22H24F2N8O/c1-12-19(27-16-8-13(23)4-5-15(16)26-12)17-9-18-28-21(31-7-6-14(24)10-31)29-20(32(18)30-17)25-11-22(2,3)33/h4-5,8-9,14,33H,6-7,10-11H2,1-3H3,(H,25,28,29)/t14-/m1/s1
InChIKeyDHLZJNGJEQVWBQ-CQSZACIVSA-N
MW454.49 g/mol
LogP2.91
Rot. Bonds5

About 1-[[7-(7-fluoro-3-methylquinoxalin-2-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-2-methylpropan-2-ol

1-[[7-(7-fluoro-3-methylquinoxalin-2-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-2-methylpropan-2-ol (PubChem CID 71278167) has the molecular formula C22H24F2N8O and a molecular weight of 454.49 g/mol. Its IUPAC name is 1-[[7-(7-fluoro-3-methylquinoxalin-2-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[7-(7-fluoro-3-methylquinoxalin-2-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-2-methylpropan-2-ol
PubChem CID71278167
Molecular FormulaC22H24F2N8O
Molecular Weight454.49 g/mol
Exact Mass454.20
IUPAC Name1-[[7-(7-fluoro-3-methylquinoxalin-2-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-2-methylpropan-2-ol
SMILESCc1nc2ccc(F)cc2nc1-c1cc2nc(N3CC[C@@H](F)C3)nc(NCC(C)(C)O)n2n1
InChIInChI=1S/C22H24F2N8O/c1-12-19(27-16-8-13(23)4-5-15(16)26-12)17-9-18-28-21(31-7-6-14(24)10-31)29-20(32(18)30-17)25-11-22(2,3)33/h4-5,8-9,14,33H,6-7,10-11H2,1-3H3,(H,25,28,29)/t14-/m1/s1
InChIKeyDHLZJNGJEQVWBQ-CQSZACIVSA-N
XLogP2.91
TPSA104.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[[7-(7-fluoro-3-methylquinoxalin-2-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-(7-fluoro-3-methylquinoxalin-2-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[7-(7-fluoro-3-methylquinoxalin-2-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-2-methylpropan-2-ol (CID 71278167) is 1-[[7-(7-fluoro-3-methylquinoxalin-2-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[7-(7-fluoro-3-methylquinoxalin-2-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[7-(7-fluoro-3-methylquinoxalin-2-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-2-methylpropan-2-ol is Cc1nc2ccc(F)cc2nc1-c1cc2nc(N3CC[C@@H](F)C3)nc(NCC(C)(C)O)n2n1.
What is the InChIKey of 1-[[7-(7-fluoro-3-methylquinoxalin-2-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-2-methylpropan-2-ol?
The InChIKey is DHLZJNGJEQVWBQ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H24F2N8O/c1-12-19(27-16-8-13(23)4-5-15(16)26-12)17-9-18-28-21(31-7-6-14(24)10-31)29-20(32(18)30-17)25-11-22(2,3)33/h4-5,8-9,14,33H,6-7,10-11H2,1-3H3,(H,25,28,29)/t14-/m1/s1.
What are the key properties of 1-[[7-(7-fluoro-3-methylquinoxalin-2-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-2-methylpropan-2-ol?
1-[[7-(7-fluoro-3-methylquinoxalin-2-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-2-methylpropan-2-ol has a molecular weight of 454.49 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-(7-fluoro-3-methylquinoxalin-2-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-2-methylpropan-2-ol is sourced from PubChem (CID 71278167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).