N'-[2-cyano-3-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxypropyl]morpholine-4-carboximidamide

C24H25Cl2N7O3 — CID 90879781

IUPACN'-[2-cyano-3-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxypropyl]morpholine-4-carboximidamide
SMILESCOc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCC(C#N)C/N=C(\N)N1CCOCC1
InChIInChI=1S/C24H25Cl2N7O3/c1-34-21-9-17-20(30-14-31-23(17)32-16-2-3-18(25)19(26)8-16)10-22(21)36-13-15(11-27)12-29-24(28)33-4-6-35-7-5-33/h2-3,8-10,14-15H,4-7,12-13H2,1H3,(H2,28,29)(H,30,31,32)
InChIKeyBNKFMDBICLNEHZ-UHFFFAOYSA-N
MW530.42 g/mol
LogP3.85
Rot. Bonds8

About N'-[2-cyano-3-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxypropyl]morpholine-4-carboximidamide

N'-[2-cyano-3-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxypropyl]morpholine-4-carboximidamide (PubChem CID 90879781) has the molecular formula C24H25Cl2N7O3 and a molecular weight of 530.42 g/mol. Its IUPAC name is N'-[2-cyano-3-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxypropyl]morpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[2-cyano-3-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxypropyl]morpholine-4-carboximidamide
PubChem CID90879781
Molecular FormulaC24H25Cl2N7O3
Molecular Weight530.42 g/mol
Exact Mass529.14
IUPAC NameN'-[2-cyano-3-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxypropyl]morpholine-4-carboximidamide
SMILESCOc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCC(C#N)C/N=C(\N)N1CCOCC1
InChIInChI=1S/C24H25Cl2N7O3/c1-34-21-9-17-20(30-14-31-23(17)32-16-2-3-18(25)19(26)8-16)10-22(21)36-13-15(11-27)12-29-24(28)33-4-6-35-7-5-33/h2-3,8-10,14-15H,4-7,12-13H2,1H3,(H2,28,29)(H,30,31,32)
InChIKeyBNKFMDBICLNEHZ-UHFFFAOYSA-N
XLogP3.85
TPSA130.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.42
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[2-cyano-3-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxypropyl]morpholine-4-carboximidamide with MolForge

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Related Compounds

7-[[4-[diazo(ethylamino)methyl]morpholin-2-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
CID 163576178
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine
CID 174485764
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162
N-(3,4-dichlorophenyl)-6-methoxy-7-(oxepan-2-ylmethoxy)quinazolin-4-amine
CID 153068829
butanoic acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 71584867
7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
CID 10073562
N-(3-chloro-4-fluorophenyl)-6-[3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-7-methoxyquinazolin-4-amine
CID 121362271
bis(N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmorpholine-4-carboxamide);trihydrate
CID 53353656
1-[4-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128361
N-(3-chloro-4-fluorophenyl)-6-[1,1,2,2,3,3-hexadeuterio-3-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)propoxy]-7-methoxyquinazolin-4-amine
CID 46244806
7-[[4-(5-aminopentyl)morpholin-2-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
CID 142852402

Frequently Asked Questions

What is the IUPAC name of N'-[2-cyano-3-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxypropyl]morpholine-4-carboximidamide?
The IUPAC name of N'-[2-cyano-3-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxypropyl]morpholine-4-carboximidamide (CID 90879781) is N'-[2-cyano-3-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxypropyl]morpholine-4-carboximidamide.
What is the SMILES notation for N'-[2-cyano-3-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxypropyl]morpholine-4-carboximidamide?
The canonical SMILES for N'-[2-cyano-3-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxypropyl]morpholine-4-carboximidamide is COc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cc1OCC(C#N)C/N=C(\N)N1CCOCC1.
What is the InChIKey of N'-[2-cyano-3-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxypropyl]morpholine-4-carboximidamide?
The InChIKey is BNKFMDBICLNEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N7O3/c1-34-21-9-17-20(30-14-31-23(17)32-16-2-3-18(25)19(26)8-16)10-22(21)36-13-15(11-27)12-29-24(28)33-4-6-35-7-5-33/h2-3,8-10,14-15H,4-7,12-13H2,1H3,(H2,28,29)(H,30,31,32).
What are the key properties of N'-[2-cyano-3-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxypropyl]morpholine-4-carboximidamide?
N'-[2-cyano-3-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxypropyl]morpholine-4-carboximidamide has a molecular weight of 530.42 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-cyano-3-[4-(3,4-dichloroanilino)-6-methoxyquinazolin-7-yl]oxypropyl]morpholine-4-carboximidamide is sourced from PubChem (CID 90879781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).