4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-fluoroquinazolin-8-yl]oxycyclohexan-1-ol

C22H24FN5O3 — CID 167157939

IUPAC4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-fluoroquinazolin-8-yl]oxycyclohexan-1-ol
SMILES[H]/N=C(\CO)c1ccc(Nc2ncc3ccc(F)c(OC4CCC(O)CC4)c3n2)cc1N
InChIInChI=1S/C22H24FN5O3/c23-17-8-1-12-10-26-22(27-13-2-7-16(18(24)9-13)19(25)11-29)28-20(12)21(17)31-15-5-3-14(30)4-6-15/h1-2,7-10,14-15,25,29-30H,3-6,11,24H2,(H,26,27,28)/b25-19+
InChIKeyVRMXZYMISCEQSW-NCELDCMTSA-N
MW425.46 g/mol
LogP3.14
Rot. Bonds6

About 4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-fluoroquinazolin-8-yl]oxycyclohexan-1-ol

4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-fluoroquinazolin-8-yl]oxycyclohexan-1-ol (PubChem CID 167157939) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is 4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-fluoroquinazolin-8-yl]oxycyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-fluoroquinazolin-8-yl]oxycyclohexan-1-ol
PubChem CID167157939
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC Name4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-fluoroquinazolin-8-yl]oxycyclohexan-1-ol
SMILES[H]/N=C(\CO)c1ccc(Nc2ncc3ccc(F)c(OC4CCC(O)CC4)c3n2)cc1N
InChIInChI=1S/C22H24FN5O3/c23-17-8-1-12-10-26-22(27-13-2-7-16(18(24)9-13)19(25)11-29)28-20(12)21(17)31-15-5-3-14(30)4-6-15/h1-2,7-10,14-15,25,29-30H,3-6,11,24H2,(H,26,27,28)/b25-19+
InChIKeyVRMXZYMISCEQSW-NCELDCMTSA-N
XLogP3.14
TPSA137.37 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[7-fluoro-2-(quinolin-6-ylamino)quinazolin-8-yl]oxycyclohexan-1-ol
CID 122513551
4-[2-(3H-benzimidazol-5-ylamino)-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol
CID 122513583
4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol
CID 169088953
N-[[3-[[7-ethenyl-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]phenyl]methylidene]methanesulfonamide
CID 175922699
N-(3-bromo-4-fluorophenyl)-8-piperidin-4-yloxyquinazolin-2-amine
CID 67102852
4-[2-[[3-(1-hydroxyethyl)-2H-indazol-6-yl]amino]quinazolin-8-yl]oxycyclohexan-1-ol
CID 122513550
1-[2-fluoro-5-[(8-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-3-methylbutan-1-one
CID 123252345
7-bromo-8-cyclobutyloxy-N-[2-(methylsulfanylmethyl)-4-pyridinyl]quinazolin-2-amine
CID 171812193
4-[2-[(2-aminosulfanyl-1,3-thiazol-5-yl)amino]quinazolin-8-yl]oxycyclohexan-1-ol
CID 169158221
N-(3-fluorophenyl)-6-(2-hydrazinylideneethanimidoyl)-7-piperidin-4-yloxyquinazolin-2-amine
CID 163986154
4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]quinazolin-8-yl]oxycyclohexan-1-ol
CID 169158202
2-[4-[2-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]acetamide
CID 90941517

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-fluoroquinazolin-8-yl]oxycyclohexan-1-ol?
The IUPAC name of 4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-fluoroquinazolin-8-yl]oxycyclohexan-1-ol (CID 167157939) is 4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-fluoroquinazolin-8-yl]oxycyclohexan-1-ol.
What is the SMILES notation for 4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-fluoroquinazolin-8-yl]oxycyclohexan-1-ol?
The canonical SMILES for 4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-fluoroquinazolin-8-yl]oxycyclohexan-1-ol is [H]/N=C(\CO)c1ccc(Nc2ncc3ccc(F)c(OC4CCC(O)CC4)c3n2)cc1N.
What is the InChIKey of 4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-fluoroquinazolin-8-yl]oxycyclohexan-1-ol?
The InChIKey is VRMXZYMISCEQSW-NCELDCMTSA-N. The full InChI is InChI=1S/C22H24FN5O3/c23-17-8-1-12-10-26-22(27-13-2-7-16(18(24)9-13)19(25)11-29)28-20(12)21(17)31-15-5-3-14(30)4-6-15/h1-2,7-10,14-15,25,29-30H,3-6,11,24H2,(H,26,27,28)/b25-19+.
What are the key properties of 4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-fluoroquinazolin-8-yl]oxycyclohexan-1-ol?
4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-fluoroquinazolin-8-yl]oxycyclohexan-1-ol has a molecular weight of 425.46 g/mol, XLogP of 3.14, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-amino-4-(2-hydroxyethanimidoyl)anilino]-7-fluoroquinazolin-8-yl]oxycyclohexan-1-ol is sourced from PubChem (CID 167157939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).