7-[[3-(amino-ethylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-N-cyclopropyl-6-methoxyquinazolin-4-amine

C21H24N4O3S — CID 91567277

IUPAC7-[[3-(amino-ethylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-N-cyclopropyl-6-methoxyquinazolin-4-amine
SMILESCC=S(N)(=O)c1cccc(COc2cc3ncnc(NC4CC4)c3cc2OC)c1
InChIInChI=1S/C21H24N4O3S/c1-3-29(22,26)16-6-4-5-14(9-16)12-28-20-11-18-17(10-19(20)27-2)21(24-13-23-18)25-15-7-8-15/h3-6,9-11,13,15H,7-8,12H2,1-2H3,(H2,22,26)(H,23,24,25)
InChIKeyVZNMYUCCWIAONS-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.13
Rot. Bonds7

About 7-[[3-(amino-ethylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-N-cyclopropyl-6-methoxyquinazolin-4-amine

7-[[3-(amino-ethylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-N-cyclopropyl-6-methoxyquinazolin-4-amine (PubChem CID 91567277) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 7-[[3-(amino-ethylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-N-cyclopropyl-6-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name7-[[3-(amino-ethylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-N-cyclopropyl-6-methoxyquinazolin-4-amine
PubChem CID91567277
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name7-[[3-(amino-ethylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-N-cyclopropyl-6-methoxyquinazolin-4-amine
SMILESCC=S(N)(=O)c1cccc(COc2cc3ncnc(NC4CC4)c3cc2OC)c1
InChIInChI=1S/C21H24N4O3S/c1-3-29(22,26)16-6-4-5-14(9-16)12-28-20-11-18-17(10-19(20)27-2)21(24-13-23-18)25-15-7-8-15/h3-6,9-11,13,15H,7-8,12H2,1-2H3,(H2,22,26)(H,23,24,25)
InChIKeyVZNMYUCCWIAONS-UHFFFAOYSA-N
XLogP3.13
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-6-bromo-N-cyclopropylquinazolin-4-amine
CID 90882771
N-(1-benzylpiperidin-4-yl)-6,7-dimethoxyquinazolin-4-amine
CID 2808856
N-[7-[[3-(ethylsulfonimidoyl)phenyl]methoxy]-6-methoxyquinazolin-4-yl]-2H-1,3-oxazol-3-amine
CID 87280710
CID 87287293
CID 87287293
6,7-dimethoxy-N-(1-methylpiperidin-4-yl)quinazolin-4-amine
CID 175487045
ethyl N-[[3-[[4-(3-cyanoanilino)-6-methoxyquinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
CID 90990151
6-methyl-7-[(3-methylsulfonylphenyl)methoxy]-N-propan-2-ylquinazolin-4-amine
CID 90871779
1-[4-[4-[(3-iodophenyl)methylamino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 167487594
7-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyheptanal
CID 143645773
[4-[(6,7-dimethoxyquinolin-4-yl)amino]cyclohexyl]methanesulfonamide
CID 158306742
cyclopropyl-imino-[3-[(7-methoxyquinazolin-4-yl)oxymethyl]phenyl]-oxo-λ6-sulfane
CID 177346013
1-[4-[4-[3-(hydroxymethyl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155243048

Frequently Asked Questions

What is the IUPAC name of 7-[[3-(amino-ethylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-N-cyclopropyl-6-methoxyquinazolin-4-amine?
The IUPAC name of 7-[[3-(amino-ethylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-N-cyclopropyl-6-methoxyquinazolin-4-amine (CID 91567277) is 7-[[3-(amino-ethylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-N-cyclopropyl-6-methoxyquinazolin-4-amine.
What is the SMILES notation for 7-[[3-(amino-ethylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-N-cyclopropyl-6-methoxyquinazolin-4-amine?
The canonical SMILES for 7-[[3-(amino-ethylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-N-cyclopropyl-6-methoxyquinazolin-4-amine is CC=S(N)(=O)c1cccc(COc2cc3ncnc(NC4CC4)c3cc2OC)c1.
What is the InChIKey of 7-[[3-(amino-ethylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-N-cyclopropyl-6-methoxyquinazolin-4-amine?
The InChIKey is VZNMYUCCWIAONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-3-29(22,26)16-6-4-5-14(9-16)12-28-20-11-18-17(10-19(20)27-2)21(24-13-23-18)25-15-7-8-15/h3-6,9-11,13,15H,7-8,12H2,1-2H3,(H2,22,26)(H,23,24,25).
What are the key properties of 7-[[3-(amino-ethylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-N-cyclopropyl-6-methoxyquinazolin-4-amine?
7-[[3-(amino-ethylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-N-cyclopropyl-6-methoxyquinazolin-4-amine has a molecular weight of 412.52 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(amino-ethylidene-oxo-λ6-sulfanyl)phenyl]methoxy]-N-cyclopropyl-6-methoxyquinazolin-4-amine is sourced from PubChem (CID 91567277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).