4-[2-[3-(dimethylamino)propylamino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol

C24H32FN5O2 — CID 166625923

IUPAC4-[2-[3-(dimethylamino)propylamino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol
SMILESCCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(NCCCN(C)C)ncc2c1
InChIInChI=1S/C24H32FN5O2/c1-5-16-11-22(32)20(25)12-19(16)17-9-18-13-27-24(26-7-6-8-30(3)4)29-23(18)21(10-17)28-15(2)14-31/h9-13,15,28,31-32H,5-8,14H2,1-4H3,(H,26,27,29)/t15-/m0/s1
InChIKeyWAUZCJHXYOESCD-HNNXBMFYSA-N
MW441.55 g/mol
LogP3.86
Rot. Bonds10

About 4-[2-[3-(dimethylamino)propylamino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol

4-[2-[3-(dimethylamino)propylamino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol (PubChem CID 166625923) has the molecular formula C24H32FN5O2 and a molecular weight of 441.55 g/mol. Its IUPAC name is 4-[2-[3-(dimethylamino)propylamino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol.

Molecular Properties

Compound Name4-[2-[3-(dimethylamino)propylamino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol
PubChem CID166625923
Molecular FormulaC24H32FN5O2
Molecular Weight441.55 g/mol
Exact Mass441.25
IUPAC Name4-[2-[3-(dimethylamino)propylamino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol
SMILESCCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(NCCCN(C)C)ncc2c1
InChIInChI=1S/C24H32FN5O2/c1-5-16-11-22(32)20(25)12-19(16)17-9-18-13-27-24(26-7-6-8-30(3)4)29-23(18)21(10-17)28-15(2)14-31/h9-13,15,28,31-32H,5-8,14H2,1-4H3,(H,26,27,29)/t15-/m0/s1
InChIKeyWAUZCJHXYOESCD-HNNXBMFYSA-N
XLogP3.86
TPSA93.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 4-[2-[3-(dimethylamino)propylamino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol?
The IUPAC name of 4-[2-[3-(dimethylamino)propylamino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol (CID 166625923) is 4-[2-[3-(dimethylamino)propylamino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol.
What is the SMILES notation for 4-[2-[3-(dimethylamino)propylamino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol?
The canonical SMILES for 4-[2-[3-(dimethylamino)propylamino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol is CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(NCCCN(C)C)ncc2c1.
What is the InChIKey of 4-[2-[3-(dimethylamino)propylamino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol?
The InChIKey is WAUZCJHXYOESCD-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H32FN5O2/c1-5-16-11-22(32)20(25)12-19(16)17-9-18-13-27-24(26-7-6-8-30(3)4)29-23(18)21(10-17)28-15(2)14-31/h9-13,15,28,31-32H,5-8,14H2,1-4H3,(H,26,27,29)/t15-/m0/s1.
What are the key properties of 4-[2-[3-(dimethylamino)propylamino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol?
4-[2-[3-(dimethylamino)propylamino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol has a molecular weight of 441.55 g/mol, XLogP of 3.86, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(dimethylamino)propylamino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol is sourced from PubChem (CID 166625923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).