4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride

C27H24ClN3O3 — CID 18616600

IUPAC4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride
SMILESCl.OC1(C#Cc2ccc3ncnc(Nc4ccc(Oc5ccccc5)cc4)c3c2)CCOCC1
InChIInChI=1S/C27H23N3O3.ClH/c31-27(14-16-32-17-15-27)13-12-20-6-11-25-24(18-20)26(29-19-28-25)30-21-7-9-23(10-8-21)33-22-4-2-1-3-5-22;/h1-11,18-19,31H,14-17H2,(H,28,29,30);1H
InChIKeyLZSYEZSQCGBROG-UHFFFAOYSA-N
MW473.96 g/mol
LogP5.48
Rot. Bonds4

About 4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride

4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride (PubChem CID 18616600) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 g/mol. Its IUPAC name is 4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride.

Molecular Properties

Compound Name4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride
PubChem CID18616600
Molecular FormulaC27H24ClN3O3
Molecular Weight473.96 g/mol
Exact Mass473.15
IUPAC Name4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride
SMILESCl.OC1(C#Cc2ccc3ncnc(Nc4ccc(Oc5ccccc5)cc4)c3c2)CCOCC1
InChIInChI=1S/C27H23N3O3.ClH/c31-27(14-16-32-17-15-27)13-12-20-6-11-25-24(18-20)26(29-19-28-25)30-21-7-9-23(10-8-21)33-22-4-2-1-3-5-22;/h1-11,18-19,31H,14-17H2,(H,28,29,30);1H
InChIKeyLZSYEZSQCGBROG-UHFFFAOYSA-N
XLogP5.48
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(4-benzylanilino)quinazolin-6-yl]ethynyl]-1-methylpiperidin-4-ol
CID 18616674
3-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 18616393
6-iodo-N-(4-phenoxyphenyl)quinazolin-4-amine
CID 54010523
3-[4-(4-phenoxyanilino)quinazolin-6-yl]prop-2-en-1-ol
CID 69485575
6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 18616753
6-(3-aminobut-1-ynyl)-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine
CID 139930661
7-morpholin-4-yl-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide
CID 18535806
7-(oxolan-3-yloxy)-4-N-(4-phenoxyphenyl)quinazoline-4,6-diamine
CID 123985155
1-[4-(3-chloro-4-phenoxyanilino)quinazolin-6-yl]pent-1-yn-3-ol
CID 69484949
N-[3-[4-[(5-methyl-6-phenoxy-3-pyridinyl)amino]quinazolin-6-yl]prop-2-ynyl]-2-oxopropanamide
CID 10173760
[4-(4-phenoxyanilino)quinazolin-6-yl] 4-(3-morpholin-4-ylpropylsulfanyl)but-2-enoate
CID 54466362
6-fluoro-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 54550318

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride?
The IUPAC name of 4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride (CID 18616600) is 4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride.
What is the SMILES notation for 4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride?
The canonical SMILES for 4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride is Cl.OC1(C#Cc2ccc3ncnc(Nc4ccc(Oc5ccccc5)cc4)c3c2)CCOCC1.
What is the InChIKey of 4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride?
The InChIKey is LZSYEZSQCGBROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3.ClH/c31-27(14-16-32-17-15-27)13-12-20-6-11-25-24(18-20)26(29-19-28-25)30-21-7-9-23(10-8-21)33-22-4-2-1-3-5-22;/h1-11,18-19,31H,14-17H2,(H,28,29,30);1H.
What are the key properties of 4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride?
4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride has a molecular weight of 473.96 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-phenoxyanilino)quinazolin-6-yl]ethynyl]oxan-4-ol;hydrochloride is sourced from PubChem (CID 18616600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).