4-[5-(3-fluoro-4-morpholin-4-ylphenyl)-2-(propylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C24H31FN6O2 — CID 146047495

IUPAC4-[5-(3-fluoro-4-morpholin-4-ylphenyl)-2-(propylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCCCNc1ncc2c(-c3ccc(N4CCOCC4)c(F)c3)nc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C24H31FN6O2/c1-2-9-26-24-27-15-21-22(28-23(31(21)29-24)16-3-6-18(32)7-4-16)17-5-8-20(19(25)14-17)30-10-12-33-13-11-30/h5,8,14-16,18,32H,2-4,6-7,9-13H2,1H3,(H,26,29)
InChIKeyPOJDXYBGGAQVBB-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.61
Rot. Bonds6

About 4-[5-(3-fluoro-4-morpholin-4-ylphenyl)-2-(propylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[5-(3-fluoro-4-morpholin-4-ylphenyl)-2-(propylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 146047495) has the molecular formula C24H31FN6O2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 4-[5-(3-fluoro-4-morpholin-4-ylphenyl)-2-(propylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-(3-fluoro-4-morpholin-4-ylphenyl)-2-(propylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID146047495
Molecular FormulaC24H31FN6O2
Molecular Weight454.55 g/mol
Exact Mass454.25
IUPAC Name4-[5-(3-fluoro-4-morpholin-4-ylphenyl)-2-(propylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCCCNc1ncc2c(-c3ccc(N4CCOCC4)c(F)c3)nc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C24H31FN6O2/c1-2-9-26-24-27-15-21-22(28-23(31(21)29-24)16-3-6-18(32)7-4-16)17-5-8-20(19(25)14-17)30-10-12-33-13-11-30/h5,8,14-16,18,32H,2-4,6-7,9-13H2,1H3,(H,26,29)
InChIKeyPOJDXYBGGAQVBB-UHFFFAOYSA-N
XLogP3.61
TPSA87.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-fluoro-4-morpholin-4-ylphenyl)-2-(propylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-(3-fluoro-4-morpholin-4-ylphenyl)-2-(propylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 146047495) is 4-[5-(3-fluoro-4-morpholin-4-ylphenyl)-2-(propylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-(3-fluoro-4-morpholin-4-ylphenyl)-2-(propylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-(3-fluoro-4-morpholin-4-ylphenyl)-2-(propylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is CCCNc1ncc2c(-c3ccc(N4CCOCC4)c(F)c3)nc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[5-(3-fluoro-4-morpholin-4-ylphenyl)-2-(propylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is POJDXYBGGAQVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O2/c1-2-9-26-24-27-15-21-22(28-23(31(21)29-24)16-3-6-18(32)7-4-16)17-5-8-20(19(25)14-17)30-10-12-33-13-11-30/h5,8,14-16,18,32H,2-4,6-7,9-13H2,1H3,(H,26,29).
What are the key properties of 4-[5-(3-fluoro-4-morpholin-4-ylphenyl)-2-(propylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[5-(3-fluoro-4-morpholin-4-ylphenyl)-2-(propylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 454.55 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-fluoro-4-morpholin-4-ylphenyl)-2-(propylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 146047495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).