7-[(Z)-1-[(E)-but-1-enoxy]prop-1-enyl]-N-methylquinazolin-2-amine;2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine-4-carbaldehyde

C28H33N5O2 — CID 142584070

IUPAC7-[(Z)-1-[(E)-but-1-enoxy]prop-1-enyl]-N-methylquinazolin-2-amine;2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine-4-carbaldehyde
SMILESC/C=C(\O/C=C/CC)c1ccc2cnc(NC)nc2c1.CN1CC=C(c2cc(C=O)ccn2)CC1
InChIInChI=1S/C16H19N3O.C12H14N2O/c1-4-6-9-20-15(5-2)12-7-8-13-11-18-16(17-3)19-14(13)10-12;1-14-6-3-11(4-7-14)12-8-10(9-15)2-5-13-12/h5-11H,4H2,1-3H3,(H,17,18,19);2-3,5,8-9H,4,6-7H2,1H3/b9-6+,15-5-;
InChIKeyPYRVETUTBLZIIU-JSLJTYRQSA-N
MW471.61 g/mol
LogP5.59
Rot. Bonds7

About 7-[(Z)-1-[(E)-but-1-enoxy]prop-1-enyl]-N-methylquinazolin-2-amine;2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine-4-carbaldehyde

7-[(Z)-1-[(E)-but-1-enoxy]prop-1-enyl]-N-methylquinazolin-2-amine;2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine-4-carbaldehyde (PubChem CID 142584070) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 7-[(Z)-1-[(E)-but-1-enoxy]prop-1-enyl]-N-methylquinazolin-2-amine;2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine-4-carbaldehyde.

Molecular Properties

Compound Name7-[(Z)-1-[(E)-but-1-enoxy]prop-1-enyl]-N-methylquinazolin-2-amine;2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine-4-carbaldehyde
PubChem CID142584070
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name7-[(Z)-1-[(E)-but-1-enoxy]prop-1-enyl]-N-methylquinazolin-2-amine;2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine-4-carbaldehyde
SMILESC/C=C(\O/C=C/CC)c1ccc2cnc(NC)nc2c1.CN1CC=C(c2cc(C=O)ccn2)CC1
InChIInChI=1S/C16H19N3O.C12H14N2O/c1-4-6-9-20-15(5-2)12-7-8-13-11-18-16(17-3)19-14(13)10-12;1-14-6-3-11(4-7-14)12-8-10(9-15)2-5-13-12/h5-11H,4H2,1-3H3,(H,17,18,19);2-3,5,8-9H,4,6-7H2,1H3/b9-6+,15-5-;
InChIKeyPYRVETUTBLZIIU-JSLJTYRQSA-N
XLogP5.59
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 7-[(Z)-1-[(E)-but-1-enoxy]prop-1-enyl]-N-methylquinazolin-2-amine;2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine-4-carbaldehyde 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

3-(Cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25222170
Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
7-(Furan-2-yl)-4-(4-methylpiperazin-1-yl)quinazolin-2-amine
CID 49841845
3-(cyclopropylamino)-5-(N-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53323575
7-(Furan-2-yl)-4-(piperazin-1-yl)quinazolin-2-amine
CID 56835171
4-(4-Methoxyphenyl)-7-(2-(2-methylpyrimidin-5-yl)ethyl)quinoline-2-carboxamide
CID 89554797
4-(3-Fluoro-4-methoxyphenyl)-7-[2-(2-methylpyrimidin-5-yl)ethyl]quinoline-2-carboxamide
CID 89554872
4-(2-Fluoro-4-methoxyphenyl)-7-(2-(2-methylpyrimidin-5-yl)ethyl)quinoline-2-carboxamide
CID 89554892
Methyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate
CID 17748019
N-(4-methoxyphenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-yl amino) benzamide (A4)
CID 76401484
N-(3-acetylphenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A13)
CID 76401490

Frequently Asked Questions

What is the IUPAC name of 7-[(Z)-1-[(E)-but-1-enoxy]prop-1-enyl]-N-methylquinazolin-2-amine;2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine-4-carbaldehyde?
The IUPAC name of 7-[(Z)-1-[(E)-but-1-enoxy]prop-1-enyl]-N-methylquinazolin-2-amine;2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine-4-carbaldehyde (CID 142584070) is 7-[(Z)-1-[(E)-but-1-enoxy]prop-1-enyl]-N-methylquinazolin-2-amine;2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine-4-carbaldehyde.
What is the SMILES notation for 7-[(Z)-1-[(E)-but-1-enoxy]prop-1-enyl]-N-methylquinazolin-2-amine;2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine-4-carbaldehyde?
The canonical SMILES for 7-[(Z)-1-[(E)-but-1-enoxy]prop-1-enyl]-N-methylquinazolin-2-amine;2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine-4-carbaldehyde is C/C=C(\O/C=C/CC)c1ccc2cnc(NC)nc2c1.CN1CC=C(c2cc(C=O)ccn2)CC1.
What is the InChIKey of 7-[(Z)-1-[(E)-but-1-enoxy]prop-1-enyl]-N-methylquinazolin-2-amine;2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine-4-carbaldehyde?
The InChIKey is PYRVETUTBLZIIU-JSLJTYRQSA-N. The full InChI is InChI=1S/C16H19N3O.C12H14N2O/c1-4-6-9-20-15(5-2)12-7-8-13-11-18-16(17-3)19-14(13)10-12;1-14-6-3-11(4-7-14)12-8-10(9-15)2-5-13-12/h5-11H,4H2,1-3H3,(H,17,18,19);2-3,5,8-9H,4,6-7H2,1H3/b9-6+,15-5-;.
What are the key properties of 7-[(Z)-1-[(E)-but-1-enoxy]prop-1-enyl]-N-methylquinazolin-2-amine;2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine-4-carbaldehyde?
7-[(Z)-1-[(E)-but-1-enoxy]prop-1-enyl]-N-methylquinazolin-2-amine;2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine-4-carbaldehyde has a molecular weight of 471.61 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(Z)-1-[(E)-but-1-enoxy]prop-1-enyl]-N-methylquinazolin-2-amine;2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine-4-carbaldehyde is sourced from PubChem (CID 142584070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).