N-[4-[(Z)-but-2-en-2-yl]imino-2,5-dimethylheptan-3-yl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine

C28H35FN4O — CID 155728403

IUPACN-[4-[(Z)-but-2-en-2-yl]imino-2,5-dimethylheptan-3-yl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine
SMILESC/C=C(C)\N=C(/C(C)CC)C(Nc1ncnc2c(OC)cc(-c3ccc(F)cc3)cc12)C(C)C
InChIInChI=1S/C28H35FN4O/c1-8-18(5)26(32-19(6)9-2)25(17(3)4)33-28-23-14-21(20-10-12-22(29)13-11-20)15-24(34-7)27(23)30-16-31-28/h9-18,25H,8H2,1-7H3,(H,30,31,33)/b19-9-,32-26+
InChIKeyMSVYJDYBPJIFTP-HDRYZGMTSA-N
MW462.61 g/mol
LogP7.29
Rot. Bonds9

About N-[4-[(Z)-but-2-en-2-yl]imino-2,5-dimethylheptan-3-yl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine

N-[4-[(Z)-but-2-en-2-yl]imino-2,5-dimethylheptan-3-yl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine (PubChem CID 155728403) has the molecular formula C28H35FN4O and a molecular weight of 462.61 g/mol. Its IUPAC name is N-[4-[(Z)-but-2-en-2-yl]imino-2,5-dimethylheptan-3-yl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[4-[(Z)-but-2-en-2-yl]imino-2,5-dimethylheptan-3-yl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine
PubChem CID155728403
Molecular FormulaC28H35FN4O
Molecular Weight462.61 g/mol
Exact Mass462.28
IUPAC NameN-[4-[(Z)-but-2-en-2-yl]imino-2,5-dimethylheptan-3-yl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine
SMILESC/C=C(C)\N=C(/C(C)CC)C(Nc1ncnc2c(OC)cc(-c3ccc(F)cc3)cc12)C(C)C
InChIInChI=1S/C28H35FN4O/c1-8-18(5)26(32-19(6)9-2)25(17(3)4)33-28-23-14-21(20-10-12-22(29)13-11-20)15-24(34-7)27(23)30-16-31-28/h9-18,25H,8H2,1-7H3,(H,30,31,33)/b19-9-,32-26+
InChIKeyMSVYJDYBPJIFTP-HDRYZGMTSA-N
XLogP7.29
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[(Z)-but-2-en-2-yl]imino-2,5-dimethylheptan-3-yl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[6-(4-fluorophenyl)-8-methoxyquinazolin-4-yl]amino]-2-(6-methoxy-3-pyridinyl)ethanol
CID 155340172
N',N'-diethyl-N-[6-(4-fluorophenyl)-8-methoxyquinazolin-4-yl]propane-1,3-diamine
CID 155728509
6-(4-fluorophenyl)-8-methoxy-N-[(1R)-1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]quinazolin-4-amine;formic acid
CID 175708641
(2E)-3-[[[6-(4-fluorophenyl)-8-methoxyquinazolin-4-yl]amino]methyl]penta-2,4-dienethial
CID 155364863
N-[(5-chloropyrimidin-2-yl)methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine
CID 155728512
6-(4-fluorophenyl)-8-methoxy-N-[(6-methoxy-3-pyridinyl)methyl]quinazolin-4-amine
CID 155340253
6-(5-fluoropyrimidin-2-yl)-8-methoxy-N-[(E)-3-[(Z)-pent-2-en-2-yl]sulfanylhex-3-en-2-yl]quinazolin-4-amine
CID 155728761
N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine
CID 155364757
6-(4-fluorophenyl)-8-methoxy-N-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-amine
CID 155728566
methyl 1-[[2-[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxyacetyl]amino]cyclopropane-1-carboxylate
CID 175465266
6-(5-fluoro-2-pyridinyl)-8-methoxy-N-[(Z)-2-[(Z)-2-methoxyprop-1-enyl]pent-2-enyl]quinazolin-4-amine
CID 155728631
6-(4-fluorophenyl)-4-[1-(6-methyl-3-pyridinyl)ethylamino]quinazolin-8-ol
CID 155728488

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-but-2-en-2-yl]imino-2,5-dimethylheptan-3-yl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine?
The IUPAC name of N-[4-[(Z)-but-2-en-2-yl]imino-2,5-dimethylheptan-3-yl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine (CID 155728403) is N-[4-[(Z)-but-2-en-2-yl]imino-2,5-dimethylheptan-3-yl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine.
What is the SMILES notation for N-[4-[(Z)-but-2-en-2-yl]imino-2,5-dimethylheptan-3-yl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine?
The canonical SMILES for N-[4-[(Z)-but-2-en-2-yl]imino-2,5-dimethylheptan-3-yl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine is C/C=C(C)\N=C(/C(C)CC)C(Nc1ncnc2c(OC)cc(-c3ccc(F)cc3)cc12)C(C)C.
What is the InChIKey of N-[4-[(Z)-but-2-en-2-yl]imino-2,5-dimethylheptan-3-yl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine?
The InChIKey is MSVYJDYBPJIFTP-HDRYZGMTSA-N. The full InChI is InChI=1S/C28H35FN4O/c1-8-18(5)26(32-19(6)9-2)25(17(3)4)33-28-23-14-21(20-10-12-22(29)13-11-20)15-24(34-7)27(23)30-16-31-28/h9-18,25H,8H2,1-7H3,(H,30,31,33)/b19-9-,32-26+.
What are the key properties of N-[4-[(Z)-but-2-en-2-yl]imino-2,5-dimethylheptan-3-yl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine?
N-[4-[(Z)-but-2-en-2-yl]imino-2,5-dimethylheptan-3-yl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine has a molecular weight of 462.61 g/mol, XLogP of 7.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-but-2-en-2-yl]imino-2,5-dimethylheptan-3-yl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine is sourced from PubChem (CID 155728403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).