7-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-N-methylquinazolin-2-amine;2-(4-fluorophenyl)-2,2-dihydroxyacetaldehyde

C25H29FN4O3 — CID 142583731

IUPAC7-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-N-methylquinazolin-2-amine;2-(4-fluorophenyl)-2,2-dihydroxyacetaldehyde
SMILESC/C=C(/c1ccc2cnc(NC)nc2c1)N(C)/C=C/CC.O=CC(O)(O)c1ccc(F)cc1
InChIInChI=1S/C17H22N4.C8H7FO3/c1-5-7-10-21(4)16(6-2)13-8-9-14-12-19-17(18-3)20-15(14)11-13;9-7-3-1-6(2-4-7)8(11,12)5-10/h6-12H,5H2,1-4H3,(H,18,19,20);1-5,11-12H/b10-7+,16-6-;
InChIKeyPXWMGAIALYTZAU-ANGMAQIDSA-N
MW452.53 g/mol
LogP4.05
Rot. Bonds7

About 7-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-N-methylquinazolin-2-amine;2-(4-fluorophenyl)-2,2-dihydroxyacetaldehyde

7-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-N-methylquinazolin-2-amine;2-(4-fluorophenyl)-2,2-dihydroxyacetaldehyde (PubChem CID 142583731) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 7-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-N-methylquinazolin-2-amine;2-(4-fluorophenyl)-2,2-dihydroxyacetaldehyde.

Molecular Properties

Compound Name7-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-N-methylquinazolin-2-amine;2-(4-fluorophenyl)-2,2-dihydroxyacetaldehyde
PubChem CID142583731
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name7-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-N-methylquinazolin-2-amine;2-(4-fluorophenyl)-2,2-dihydroxyacetaldehyde
SMILESC/C=C(/c1ccc2cnc(NC)nc2c1)N(C)/C=C/CC.O=CC(O)(O)c1ccc(F)cc1
InChIInChI=1S/C17H22N4.C8H7FO3/c1-5-7-10-21(4)16(6-2)13-8-9-14-12-19-17(18-3)20-15(14)11-13;9-7-3-1-6(2-4-7)8(11,12)5-10/h6-12H,5H2,1-4H3,(H,18,19,20);1-5,11-12H/b10-7+,16-6-;
InChIKeyPXWMGAIALYTZAU-ANGMAQIDSA-N
XLogP4.05
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(((2-(Pyrimidin-2-ylamino)-7-(4-vinylphenyl)quinazolin-4-yl)amino)methyl)-benzoic acid
CID 176911474
2-(3,5-difluorophenyl)-N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-hydroxyacetamide
CID 69475396
2-amino-N-[1-(2-fluorophenyl)-2-hydroxyethyl]quinazoline-7-carboxamide
CID 71159488
2-[[(3S,4S)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxylic acid
CID 71246766
5-Fluoro-2-[(oxetan-3-ylmethyl)-amino]-quinazoline-7-carboxylic acid
CID 71246992
5-Fluoro-2-(oxan-4-ylamino)quinazoline-7-carboxylic acid
CID 71246998
5-Fluoro-2-(2-methoxy-ethylamino)-quinazoline-7-carboxylic acid
CID 71247043
2-[[(3R,4S)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxylic acid
CID 71247248
2-[(3-Fluorooxan-4-yl)amino]quinazoline-7-carboxylic acid
CID 71247423
2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]quinazoline-7-carboxylic acid
CID 71247435
2-(1,1,1-Trifluoropropan-2-ylamino)quinazoline-7-carboxylic acid
CID 71247437
5-Fluoro-2-(3-fluoro-propylamino)-quinazoline-7-carboxylic acid
CID 71247641

Frequently Asked Questions

What is the IUPAC name of 7-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-N-methylquinazolin-2-amine;2-(4-fluorophenyl)-2,2-dihydroxyacetaldehyde?
The IUPAC name of 7-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-N-methylquinazolin-2-amine;2-(4-fluorophenyl)-2,2-dihydroxyacetaldehyde (CID 142583731) is 7-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-N-methylquinazolin-2-amine;2-(4-fluorophenyl)-2,2-dihydroxyacetaldehyde.
What is the SMILES notation for 7-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-N-methylquinazolin-2-amine;2-(4-fluorophenyl)-2,2-dihydroxyacetaldehyde?
The canonical SMILES for 7-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-N-methylquinazolin-2-amine;2-(4-fluorophenyl)-2,2-dihydroxyacetaldehyde is C/C=C(/c1ccc2cnc(NC)nc2c1)N(C)/C=C/CC.O=CC(O)(O)c1ccc(F)cc1.
What is the InChIKey of 7-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-N-methylquinazolin-2-amine;2-(4-fluorophenyl)-2,2-dihydroxyacetaldehyde?
The InChIKey is PXWMGAIALYTZAU-ANGMAQIDSA-N. The full InChI is InChI=1S/C17H22N4.C8H7FO3/c1-5-7-10-21(4)16(6-2)13-8-9-14-12-19-17(18-3)20-15(14)11-13;9-7-3-1-6(2-4-7)8(11,12)5-10/h6-12H,5H2,1-4H3,(H,18,19,20);1-5,11-12H/b10-7+,16-6-;.
What are the key properties of 7-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-N-methylquinazolin-2-amine;2-(4-fluorophenyl)-2,2-dihydroxyacetaldehyde?
7-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-N-methylquinazolin-2-amine;2-(4-fluorophenyl)-2,2-dihydroxyacetaldehyde has a molecular weight of 452.53 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(Z)-1-[[(E)-but-1-enyl]-methylamino]prop-1-enyl]-N-methylquinazolin-2-amine;2-(4-fluorophenyl)-2,2-dihydroxyacetaldehyde is sourced from PubChem (CID 142583731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).