6-(3-aminocyclobutyl)oxy-4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-ol;hydrochloride

C18H16Cl3FN4O2 — CID 167487622

IUPAC6-(3-aminocyclobutyl)oxy-4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-ol;hydrochloride
SMILESCl.NC1CC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2O)C1
InChIInChI=1S/C18H15Cl2FN4O2.ClH/c19-11-1-2-12(17(21)16(11)20)25-18-10-5-15(27-9-3-8(22)4-9)14(26)6-13(10)23-7-24-18;/h1-2,5-9,26H,3-4,22H2,(H,23,24,25);1H
InChIKeyQEXWGVUQDYJDMR-UHFFFAOYSA-N
MW445.71 g/mol
LogP4.82
Rot. Bonds4

About 6-(3-aminocyclobutyl)oxy-4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-ol;hydrochloride

6-(3-aminocyclobutyl)oxy-4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-ol;hydrochloride (PubChem CID 167487622) has the molecular formula C18H16Cl3FN4O2 and a molecular weight of 445.71 g/mol. Its IUPAC name is 6-(3-aminocyclobutyl)oxy-4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-ol;hydrochloride.

Molecular Properties

Compound Name6-(3-aminocyclobutyl)oxy-4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-ol;hydrochloride
PubChem CID167487622
Molecular FormulaC18H16Cl3FN4O2
Molecular Weight445.71 g/mol
Exact Mass444.03
IUPAC Name6-(3-aminocyclobutyl)oxy-4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-ol;hydrochloride
SMILESCl.NC1CC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2O)C1
InChIInChI=1S/C18H15Cl2FN4O2.ClH/c19-11-1-2-12(17(21)16(11)20)25-18-10-5-15(27-9-3-8(22)4-9)14(26)6-13(10)23-7-24-18;/h1-2,5-9,26H,3-4,22H2,(H,23,24,25);1H
InChIKeyQEXWGVUQDYJDMR-UHFFFAOYSA-N
XLogP4.82
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.71
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 167424492
[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl] N-tert-butylcarbamate
CID 167487515
N-(3,4-dichloro-2-fluorophenyl)-7-(difluoromethoxy)-6-piperidin-4-yloxyquinazolin-4-amine
CID 155669690
N-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]but-2-ynamide
CID 167487807
4-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazoline-4,6-diamine;hydrochloride
CID 174765218
N-(3,4-dichloro-2-fluorophenyl)-7-methoxy-6-piperidin-3-yloxyquinazolin-4-amine;hydrochloride
CID 167487925
6-(azetidin-3-yloxy)-4-(2,4-dichloroanilino)quinazolin-7-ol;ethane
CID 155715967
1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 155266906
1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 155267085
1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-ol
CID 163515553
N-(3,4-dichloro-2-fluorophenyl)-7-[2-(dimethylamino)ethoxy]-6-[3-(methylamino)cyclobutyl]oxyquinazolin-4-amine;prop-2-enal
CID 167488003
(E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25124396

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminocyclobutyl)oxy-4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-ol;hydrochloride?
The IUPAC name of 6-(3-aminocyclobutyl)oxy-4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-ol;hydrochloride (CID 167487622) is 6-(3-aminocyclobutyl)oxy-4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-ol;hydrochloride.
What is the SMILES notation for 6-(3-aminocyclobutyl)oxy-4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-ol;hydrochloride?
The canonical SMILES for 6-(3-aminocyclobutyl)oxy-4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-ol;hydrochloride is Cl.NC1CC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2O)C1.
What is the InChIKey of 6-(3-aminocyclobutyl)oxy-4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-ol;hydrochloride?
The InChIKey is QEXWGVUQDYJDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2FN4O2.ClH/c19-11-1-2-12(17(21)16(11)20)25-18-10-5-15(27-9-3-8(22)4-9)14(26)6-13(10)23-7-24-18;/h1-2,5-9,26H,3-4,22H2,(H,23,24,25);1H.
What are the key properties of 6-(3-aminocyclobutyl)oxy-4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-ol;hydrochloride?
6-(3-aminocyclobutyl)oxy-4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-ol;hydrochloride has a molecular weight of 445.71 g/mol, XLogP of 4.82, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminocyclobutyl)oxy-4-(3,4-dichloro-2-fluoroanilino)quinazolin-7-ol;hydrochloride is sourced from PubChem (CID 167487622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).