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

C26H36FN5O2 — CID 162423122

IUPAC4-[2-[5-(dimethylamino)pentylamino]-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(NCCCCCN(C)C)ncc2c1
InChIInChI=1S/C26H36FN5O2/c1-5-18-13-24(34)22(27)14-21(18)19-11-20-15-29-26(28-9-7-6-8-10-32(3)4)31-25(20)23(12-19)30-17(2)16-33/h11-15,17,30,33-34H,5-10,16H2,1-4H3,(H,28,29,31)/t17-/m0/s1
InChIKeyXUZGLJHOFPPBEF-KRWDZBQOSA-N
MW469.61 g/mol
LogP4.64
Rot. Bonds12

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

4-[2-[5-(dimethylamino)pentylamino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol (PubChem CID 162423122) has the molecular formula C26H36FN5O2 and a molecular weight of 469.61 g/mol. Its IUPAC name is 4-[2-[5-(dimethylamino)pentylamino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol.

Molecular Properties

Compound Name4-[2-[5-(dimethylamino)pentylamino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol
PubChem CID162423122
Molecular FormulaC26H36FN5O2
Molecular Weight469.61 g/mol
Exact Mass469.29
IUPAC Name4-[2-[5-(dimethylamino)pentylamino]-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(NCCCCCN(C)C)ncc2c1
InChIInChI=1S/C26H36FN5O2/c1-5-18-13-24(34)22(27)14-21(18)19-11-20-15-29-26(28-9-7-6-8-10-32(3)4)31-25(20)23(12-19)30-17(2)16-33/h11-15,17,30,33-34H,5-10,16H2,1-4H3,(H,28,29,31)/t17-/m0/s1
InChIKeyXUZGLJHOFPPBEF-KRWDZBQOSA-N
XLogP4.64
TPSA93.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.64
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-[5-(dimethylamino)pentylamino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol?
The IUPAC name of 4-[2-[5-(dimethylamino)pentylamino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol (CID 162423122) is 4-[2-[5-(dimethylamino)pentylamino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol.
What is the SMILES notation for 4-[2-[5-(dimethylamino)pentylamino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol?
The canonical SMILES for 4-[2-[5-(dimethylamino)pentylamino]-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(NCCCCCN(C)C)ncc2c1.
What is the InChIKey of 4-[2-[5-(dimethylamino)pentylamino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol?
The InChIKey is XUZGLJHOFPPBEF-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H36FN5O2/c1-5-18-13-24(34)22(27)14-21(18)19-11-20-15-29-26(28-9-7-6-8-10-32(3)4)31-25(20)23(12-19)30-17(2)16-33/h11-15,17,30,33-34H,5-10,16H2,1-4H3,(H,28,29,31)/t17-/m0/s1.
What are the key properties of 4-[2-[5-(dimethylamino)pentylamino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol?
4-[2-[5-(dimethylamino)pentylamino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol has a molecular weight of 469.61 g/mol, XLogP of 4.64, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(dimethylamino)pentylamino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol is sourced from PubChem (CID 162423122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).