3-[[1-(2-aminopyrimidin-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

C18H16F3N7O — CID 25070425

IUPAC3-[[1-(2-aminopyrimidin-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESNc1ncc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)cn1
InChIInChI=1S/C18H16F3N7O/c19-18(20,21)11-2-3-13-12(6-11)27-15(23-4-1-5-29)16-24-9-14(28(13)16)10-7-25-17(22)26-8-10/h2-3,6-9,29H,1,4-5H2,(H,23,27)(H2,22,25,26)
InChIKeyUWNGHMBPSGCEKF-UHFFFAOYSA-N
MW403.37 g/mol
LogP2.73
Rot. Bonds5

About 3-[[1-(2-aminopyrimidin-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

3-[[1-(2-aminopyrimidin-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 25070425) has the molecular formula C18H16F3N7O and a molecular weight of 403.37 g/mol. Its IUPAC name is 3-[[1-(2-aminopyrimidin-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[1-(2-aminopyrimidin-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
PubChem CID25070425
Molecular FormulaC18H16F3N7O
Molecular Weight403.37 g/mol
Exact Mass403.14
IUPAC Name3-[[1-(2-aminopyrimidin-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESNc1ncc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)cn1
InChIInChI=1S/C18H16F3N7O/c19-18(20,21)11-2-3-13-12(6-11)27-15(23-4-1-5-29)16-24-9-14(28(13)16)10-7-25-17(22)26-8-10/h2-3,6-9,29H,1,4-5H2,(H,23,27)(H2,22,25,26)
InChIKeyUWNGHMBPSGCEKF-UHFFFAOYSA-N
XLogP2.73
TPSA114.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-aminopyrimidin-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[1-(2-aminopyrimidin-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 25070425) is 3-[[1-(2-aminopyrimidin-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[1-(2-aminopyrimidin-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[1-(2-aminopyrimidin-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is Nc1ncc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)cn1.
What is the InChIKey of 3-[[1-(2-aminopyrimidin-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The InChIKey is UWNGHMBPSGCEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7O/c19-18(20,21)11-2-3-13-12(6-11)27-15(23-4-1-5-29)16-24-9-14(28(13)16)10-7-25-17(22)26-8-10/h2-3,6-9,29H,1,4-5H2,(H,23,27)(H2,22,25,26).
What are the key properties of 3-[[1-(2-aminopyrimidin-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
3-[[1-(2-aminopyrimidin-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 403.37 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-aminopyrimidin-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 25070425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).